6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate

C158H191FN38O18S — CID 157094147

IUPAC6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate
SMILESC=C(O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1F.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(CS(=O)(=O)CCC(=O)OCC)cc2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3c(cnn3CC(C)=O)c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3c(cnn3CC(C)=O)c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3nn(CC(=O)OCC)cc3c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3nn(CC(C)=O)cc3c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3nn(CC(C)=O)cc3c2)ncn1
InChIInChI=1S/C24H32N4O5S.C23H27FN4O2.C23H28N6O3.4C22H26N6O2/c1-3-12-28(15-18-5-6-18)22-14-21(25-17-26-22)24(30)27-20-9-7-19(8-10-20)16-34(31,32)13-11-23(29)33-4-2;1-15(29)19-10-9-17(11-20(19)24)27-23(30)21-12-22(26-14-25-21)28(13-16-7-8-16)18-5-3-2-4-6-18;1-3-9-28(12-16-5-6-16)21-11-20(24-15-25-21)23(31)26-18-7-8-19-17(10-18)13-29(27-19)14-22(30)32-4-2;2*1-3-8-27(13-16-4-5-16)21-10-19(23-14-24-21)22(30)26-18-6-7-20-17(9-18)11-25-28(20)12-15(2)29;2*1-3-8-27(12-16-4-5-16)21-10-20(23-14-24-21)22(30)25-18-6-7-19-17(9-18)13-28(26-19)11-15(2)29/h7-10,14,17-18H,3-6,11-13,15-16H2,1-2H3,(H,27,30);9-12,14,16,18,29H,1-8,13H2,(H,27,30);7-8,10-11,13,15-16H,3-6,9,12,14H2,1-2H3,(H,26,31);2*6-7,9-11,14,16H,3-5,8,12-13H2,1-2H3,(H,26,30);2*6-7,9-10,13-14,16H,3-5,8,11-12H2,1-2H3,(H,25,30)
InChIKeyAEZYJENNIANOGT-UHFFFAOYSA-N
MW2961.58 g/mol
LogP24.61
Rot. Bonds66

About 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate

6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate (PubChem CID 157094147) has the molecular formula C158H191FN38O18S and a molecular weight of 2961.58 g/mol. Its IUPAC name is 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate.

Molecular Properties

Compound Name6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate
PubChem CID157094147
Molecular FormulaC158H191FN38O18S
Molecular Weight2961.58 g/mol
Exact Mass2959.49
IUPAC Name6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate
SMILESC=C(O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1F.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(CS(=O)(=O)CCC(=O)OCC)cc2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3c(cnn3CC(C)=O)c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3c(cnn3CC(C)=O)c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3nn(CC(=O)OCC)cc3c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3nn(CC(C)=O)cc3c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3nn(CC(C)=O)cc3c2)ncn1
InChIInChI=1S/C24H32N4O5S.C23H27FN4O2.C23H28N6O3.4C22H26N6O2/c1-3-12-28(15-18-5-6-18)22-14-21(25-17-26-22)24(30)27-20-9-7-19(8-10-20)16-34(31,32)13-11-23(29)33-4-2;1-15(29)19-10-9-17(11-20(19)24)27-23(30)21-12-22(26-14-25-21)28(13-16-7-8-16)18-5-3-2-4-6-18;1-3-9-28(12-16-5-6-16)21-11-20(24-15-25-21)23(31)26-18-7-8-19-17(10-18)13-29(27-19)14-22(30)32-4-2;2*1-3-8-27(13-16-4-5-16)21-10-19(23-14-24-21)22(30)26-18-6-7-20-17(9-18)11-25-28(20)12-15(2)29;2*1-3-8-27(12-16-4-5-16)21-10-20(23-14-24-21)22(30)25-18-6-7-19-17(9-18)13-28(26-19)11-15(2)29/h7-10,14,17-18H,3-6,11-13,15-16H2,1-2H3,(H,27,30);9-12,14,16,18,29H,1-8,13H2,(H,27,30);7-8,10-11,13,15-16H,3-6,9,12,14H2,1-2H3,(H,26,31);2*6-7,9-11,14,16H,3-5,8,12-13H2,1-2H3,(H,26,30);2*6-7,9-10,13-14,16H,3-5,8,11-12H2,1-2H3,(H,25,30)
InChIKeyAEZYJENNIANOGT-UHFFFAOYSA-N
XLogP24.61
TPSA671.19 Ų
H-Bond Donors8
H-Bond Acceptors49
Rotatable Bonds66
Heavy Atoms216
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002961.58
LogP ≤ 524.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate?
The IUPAC name of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate (CID 157094147) is 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate.
What is the SMILES notation for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate?
The canonical SMILES for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate is C=C(O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1F.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(CS(=O)(=O)CCC(=O)OCC)cc2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3c(cnn3CC(C)=O)c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3c(cnn3CC(C)=O)c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3nn(CC(=O)OCC)cc3c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3nn(CC(C)=O)cc3c2)ncn1.CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3nn(CC(C)=O)cc3c2)ncn1.
What is the InChIKey of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate?
The InChIKey is AEZYJENNIANOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5S.C23H27FN4O2.C23H28N6O3.4C22H26N6O2/c1-3-12-28(15-18-5-6-18)22-14-21(25-17-26-22)24(30)27-20-9-7-19(8-10-20)16-34(31,32)13-11-23(29)33-4-2;1-15(29)19-10-9-17(11-20(19)24)27-23(30)21-12-22(26-14-25-21)28(13-16-7-8-16)18-5-3-2-4-6-18;1-3-9-28(12-16-5-6-16)21-11-20(24-15-25-21)23(31)26-18-7-8-19-17(10-18)13-29(27-19)14-22(30)32-4-2;2*1-3-8-27(13-16-4-5-16)21-10-19(23-14-24-21)22(30)26-18-6-7-20-17(9-18)11-25-28(20)12-15(2)29;2*1-3-8-27(12-16-4-5-16)21-10-20(23-14-24-21)22(30)25-18-6-7-19-17(9-18)13-28(26-19)11-15(2)29/h7-10,14,17-18H,3-6,11-13,15-16H2,1-2H3,(H,27,30);9-12,14,16,18,29H,1-8,13H2,(H,27,30);7-8,10-11,13,15-16H,3-6,9,12,14H2,1-2H3,(H,26,31);2*6-7,9-11,14,16H,3-5,8,12-13H2,1-2H3,(H,26,30);2*6-7,9-10,13-14,16H,3-5,8,11-12H2,1-2H3,(H,25,30).
What are the key properties of 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate?
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate has a molecular weight of 2961.58 g/mol, XLogP of 24.61, 66 rotatable bonds, 8 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclohexyl(cyclopropylmethyl)amino]-N-[3-fluoro-4-(1-hydroxyethenyl)phenyl]pyrimidine-4-carboxamide;bis(6-[cyclopropylmethyl(propyl)amino]-N-[1-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);bis(6-[cyclopropylmethyl(propyl)amino]-N-[2-(2-oxopropyl)indazol-5-yl]pyrimidine-4-carboxamide);ethyl 2-[5-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]indazol-2-yl]acetate;ethyl 3-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylsulfonyl]propanoate is sourced from PubChem (CID 157094147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).