tert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate

C127H162FN19O18S2 — CID 159045515

IUPACtert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate
SMILESCCCN(CC1CC1)c1cc(C(=O)Cc2ccc3c(cnn3CC(=O)OCC)c2)ncn1.COC(=O)CCCS(=O)(=O)c1ccc(CC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1.COC(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1F.Cc1cc(S(=O)(=O)CCC(=O)OC(C)(C)C)ccc1CC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1.O=C(Nc1ccc(CO)cc1)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C30H41N3O5S.C28H37N3O5S.C24H29N5O3.C23H27FN4O3.C22H28N4O2/c1-21-16-25(39(36,37)15-14-29(35)38-30(2,3)4)13-12-23(21)17-27(34)26-18-28(32-20-31-26)33(19-22-10-11-22)24-8-6-5-7-9-24;1-20-15-24(37(34,35)14-6-9-28(33)36-2)13-12-22(20)16-26(32)25-17-27(30-19-29-25)31(18-21-10-11-21)23-7-4-3-5-8-23;1-3-9-28(14-17-5-6-17)23-12-20(25-16-26-23)22(30)11-18-7-8-21-19(10-18)13-27-29(21)15-24(31)32-4-2;1-31-23(30)18-10-9-16(11-19(18)24)27-22(29)20-12-21(26-14-25-20)28(13-15-7-8-15)17-5-3-2-4-6-17;27-14-17-8-10-18(11-9-17)25-22(28)20-12-21(24-15-23-20)26(13-16-6-7-16)19-4-2-1-3-5-19/h12-13,16,18,20,22,24H,5-11,14-15,17,19H2,1-4H3;12-13,15,17,19,21,23H,3-11,14,16,18H2,1-2H3;7-8,10,12-13,16-17H,3-6,9,11,14-15H2,1-2H3;9-12,14-15,17H,2-8,13H2,1H3,(H,27,29);8-12,15-16,19,27H,1-7,13-14H2,(H,25,28)
InChIKeyJWPIAYCFTFQJJV-UHFFFAOYSA-N
MW2325.94 g/mol
LogP21.17
Rot. Bonds48

About tert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate

tert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate (PubChem CID 159045515) has the molecular formula C127H162FN19O18S2 and a molecular weight of 2325.94 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate
PubChem CID159045515
Molecular FormulaC127H162FN19O18S2
Molecular Weight2325.94 g/mol
Exact Mass2324.18
IUPAC Nametert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate
SMILESCCCN(CC1CC1)c1cc(C(=O)Cc2ccc3c(cnn3CC(=O)OCC)c2)ncn1.COC(=O)CCCS(=O)(=O)c1ccc(CC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1.COC(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1F.Cc1cc(S(=O)(=O)CCC(=O)OC(C)(C)C)ccc1CC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1.O=C(Nc1ccc(CO)cc1)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C30H41N3O5S.C28H37N3O5S.C24H29N5O3.C23H27FN4O3.C22H28N4O2/c1-21-16-25(39(36,37)15-14-29(35)38-30(2,3)4)13-12-23(21)17-27(34)26-18-28(32-20-31-26)33(19-22-10-11-22)24-8-6-5-7-9-24;1-20-15-24(37(34,35)14-6-9-28(33)36-2)13-12-22(20)16-26(32)25-17-27(30-19-29-25)31(18-21-10-11-21)23-7-4-3-5-8-23;1-3-9-28(14-17-5-6-17)23-12-20(25-16-26-23)22(30)11-18-7-8-21-19(10-18)13-27-29(21)15-24(31)32-4-2;1-31-23(30)18-10-9-16(11-19(18)24)27-22(29)20-12-21(26-14-25-20)28(13-15-7-8-15)17-5-3-2-4-6-17;27-14-17-8-10-18(11-9-17)25-22(28)20-12-21(24-15-23-20)26(13-16-6-7-16)19-4-2-1-3-5-19/h12-13,16,18,20,22,24H,5-11,14-15,17,19H2,1-4H3;12-13,15,17,19,21,23H,3-11,14,16,18H2,1-2H3;7-8,10,12-13,16-17H,3-6,9,11,14-15H2,1-2H3;9-12,14-15,17H,2-8,13H2,1H3,(H,27,29);8-12,15-16,19,27H,1-7,13-14H2,(H,25,28)
InChIKeyJWPIAYCFTFQJJV-UHFFFAOYSA-N
XLogP21.17
TPSA466.04 Ų
H-Bond Donors3
H-Bond Acceptors35
Rotatable Bonds48
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002325.94
LogP ≤ 521.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate?
The IUPAC name of tert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate (CID 159045515) is tert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate.
What is the SMILES notation for tert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate?
The canonical SMILES for tert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate is CCCN(CC1CC1)c1cc(C(=O)Cc2ccc3c(cnn3CC(=O)OCC)c2)ncn1.COC(=O)CCCS(=O)(=O)c1ccc(CC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1.COC(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1F.Cc1cc(S(=O)(=O)CCC(=O)OC(C)(C)C)ccc1CC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1.O=C(Nc1ccc(CO)cc1)c1cc(N(CC2CC2)C2CCCCC2)ncn1.
What is the InChIKey of tert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate?
The InChIKey is JWPIAYCFTFQJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O5S.C28H37N3O5S.C24H29N5O3.C23H27FN4O3.C22H28N4O2/c1-21-16-25(39(36,37)15-14-29(35)38-30(2,3)4)13-12-23(21)17-27(34)26-18-28(32-20-31-26)33(19-22-10-11-22)24-8-6-5-7-9-24;1-20-15-24(37(34,35)14-6-9-28(33)36-2)13-12-22(20)16-26(32)25-17-27(30-19-29-25)31(18-21-10-11-21)23-7-4-3-5-8-23;1-3-9-28(14-17-5-6-17)23-12-20(25-16-26-23)22(30)11-18-7-8-21-19(10-18)13-27-29(21)15-24(31)32-4-2;1-31-23(30)18-10-9-16(11-19(18)24)27-22(29)20-12-21(26-14-25-20)28(13-15-7-8-15)17-5-3-2-4-6-17;27-14-17-8-10-18(11-9-17)25-22(28)20-12-21(24-15-23-20)26(13-16-6-7-16)19-4-2-1-3-5-19/h12-13,16,18,20,22,24H,5-11,14-15,17,19H2,1-4H3;12-13,15,17,19,21,23H,3-11,14,16,18H2,1-2H3;7-8,10,12-13,16-17H,3-6,9,11,14-15H2,1-2H3;9-12,14-15,17H,2-8,13H2,1H3,(H,27,29);8-12,15-16,19,27H,1-7,13-14H2,(H,25,28).
What are the key properties of tert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate?
tert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate has a molecular weight of 2325.94 g/mol, XLogP of 21.17, 48 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylpropanoate;6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide;ethyl 2-[5-[2-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-2-oxoethyl]indazol-1-yl]acetate;methyl 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoate;methyl 4-[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylbutanoate is sourced from PubChem (CID 159045515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).