tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonyl-2-methylpyridin-3-amine;pentane

C53H79ClN10O10S2 — CID 159025026

IUPACtert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonyl-2-methylpyridin-3-amine;pentane
SMILESCCCCC.Cc1c(Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.Cc1nc(S(=O)(=O)C2CC2)ccc1N.Cc1nc(S(=O)(=O)C2CC2)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C24H33N5O5S.C15H22ClN3O3.C9H12N2O2S.C5H12/c1-15-21(28-19-8-9-20(27-16(19)2)35(31,32)18-6-7-18)25-14-26-22(15)33-17-10-12-29(13-11-17)23(30)34-24(3,4)5;1-10-12(16)17-9-18-13(10)21-11-5-7-19(8-6-11)14(20)22-15(2,3)4;1-6-8(10)4-5-9(11-6)14(12,13)7-2-3-7;1-3-5-4-2/h8-9,14,17-18H,6-7,10-13H2,1-5H3,(H,25,26,28);9,11H,5-8H2,1-4H3;4-5,7H,2-3,10H2,1H3;3-5H2,1-2H3
InChIKeyJUEFZEBJDQUDGZ-UHFFFAOYSA-N
MW1115.86 g/mol
LogP10.27
Rot. Bonds12

About tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonyl-2-methylpyridin-3-amine;pentane

tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonyl-2-methylpyridin-3-amine;pentane (PubChem CID 159025026) has the molecular formula C53H79ClN10O10S2 and a molecular weight of 1115.86 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonyl-2-methylpyridin-3-amine;pentane.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonyl-2-methylpyridin-3-amine;pentane
PubChem CID159025026
Molecular FormulaC53H79ClN10O10S2
Molecular Weight1115.86 g/mol
Exact Mass1114.51
IUPAC Nametert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonyl-2-methylpyridin-3-amine;pentane
SMILESCCCCC.Cc1c(Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.Cc1nc(S(=O)(=O)C2CC2)ccc1N.Cc1nc(S(=O)(=O)C2CC2)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C24H33N5O5S.C15H22ClN3O3.C9H12N2O2S.C5H12/c1-15-21(28-19-8-9-20(27-16(19)2)35(31,32)18-6-7-18)25-14-26-22(15)33-17-10-12-29(13-11-17)23(30)34-24(3,4)5;1-10-12(16)17-9-18-13(10)21-11-5-7-19(8-6-11)14(20)22-15(2,3)4;1-6-8(10)4-5-9(11-6)14(12,13)7-2-3-7;1-3-5-4-2/h8-9,14,17-18H,6-7,10-13H2,1-5H3,(H,25,26,28);9,11H,5-8H2,1-4H3;4-5,7H,2-3,10H2,1H3;3-5H2,1-2H3
InChIKeyJUEFZEBJDQUDGZ-UHFFFAOYSA-N
XLogP10.27
TPSA261.21 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.86
LogP ≤ 510.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonyl-2-methylpyridin-3-amine;pentane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonyl-2-methylpyridin-3-amine;pentane?
The IUPAC name of tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonyl-2-methylpyridin-3-amine;pentane (CID 159025026) is tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonyl-2-methylpyridin-3-amine;pentane.
What is the SMILES notation for tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonyl-2-methylpyridin-3-amine;pentane?
The canonical SMILES for tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonyl-2-methylpyridin-3-amine;pentane is CCCCC.Cc1c(Cl)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.Cc1nc(S(=O)(=O)C2CC2)ccc1N.Cc1nc(S(=O)(=O)C2CC2)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1C.
What is the InChIKey of tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonyl-2-methylpyridin-3-amine;pentane?
The InChIKey is JUEFZEBJDQUDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5S.C15H22ClN3O3.C9H12N2O2S.C5H12/c1-15-21(28-19-8-9-20(27-16(19)2)35(31,32)18-6-7-18)25-14-26-22(15)33-17-10-12-29(13-11-17)23(30)34-24(3,4)5;1-10-12(16)17-9-18-13(10)21-11-5-7-19(8-6-11)14(20)22-15(2,3)4;1-6-8(10)4-5-9(11-6)14(12,13)7-2-3-7;1-3-5-4-2/h8-9,14,17-18H,6-7,10-13H2,1-5H3,(H,25,26,28);9,11H,5-8H2,1-4H3;4-5,7H,2-3,10H2,1H3;3-5H2,1-2H3.
What are the key properties of tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonyl-2-methylpyridin-3-amine;pentane?
tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonyl-2-methylpyridin-3-amine;pentane has a molecular weight of 1115.86 g/mol, XLogP of 10.27, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-5-methylpyrimidin-4-yl)oxypiperidine-1-carboxylate;tert-butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;6-cyclopropylsulfonyl-2-methylpyridin-3-amine;pentane is sourced from PubChem (CID 159025026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).