6-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C23H32N8OS — CID 142603968

IUPAC6-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCNc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(OC)c(N3CCC(N(C)C)CC3)n2)cc1
InChIInChI=1S/C23H32N8OS/c1-15-14-19(29-28-15)25-21-20(32-5)22(31-12-10-17(11-13-31)30(3)4)27-23(26-21)33-18-8-6-16(24-2)7-9-18/h6-9,14,17,24H,10-13H2,1-5H3,(H2,25,26,27,28,29)
InChIKeyCNROGFQRNGTFGQ-UHFFFAOYSA-N
MW468.63 g/mol
LogP3.98
Rot. Bonds8

About 6-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

6-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 142603968) has the molecular formula C23H32N8OS and a molecular weight of 468.63 g/mol. Its IUPAC name is 6-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID142603968
Molecular FormulaC23H32N8OS
Molecular Weight468.63 g/mol
Exact Mass468.24
IUPAC Name6-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCNc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(OC)c(N3CCC(N(C)C)CC3)n2)cc1
InChIInChI=1S/C23H32N8OS/c1-15-14-19(29-28-15)25-21-20(32-5)22(31-12-10-17(11-13-31)30(3)4)27-23(26-21)33-18-8-6-16(24-2)7-9-18/h6-9,14,17,24H,10-13H2,1-5H3,(H2,25,26,27,28,29)
InChIKeyCNROGFQRNGTFGQ-UHFFFAOYSA-N
XLogP3.98
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

6-(4-fluoropiperidin-1-yl)-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 142603936
N-[4-[4-[4-[2-(dimethylamino)acetyl]piperidin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 155383128
2-[1-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-N,N-dimethylacetamide
CID 134363206
acetaldehyde;ethane;5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-methoxyprop-1-ene
CID 145169724
N-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]cyclopentanecarboxamide
CID 122625404
N-[4-[5-methoxy-4-[4-[2-(methylamino)ethyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 134363606
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine
CID 122625467
2-[4-[2-(4-acetamidophenyl)sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-1-yl]acetamide
CID 134363308
N-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122625474
4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide
CID 134363361
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenyl)sulfanylpyrimidin-4-amine
CID 122635304
1-cyclopentyl-2-[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanylphenyl]ethanone
CID 159626260

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 142603968) is 6-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is CNc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(OC)c(N3CCC(N(C)C)CC3)n2)cc1.
What is the InChIKey of 6-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is CNROGFQRNGTFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8OS/c1-15-14-19(29-28-15)25-21-20(32-5)22(31-12-10-17(11-13-31)30(3)4)27-23(26-21)33-18-8-6-16(24-2)7-9-18/h6-9,14,17,24H,10-13H2,1-5H3,(H2,25,26,27,28,29).
What are the key properties of 6-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
6-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 468.63 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 142603968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).