6-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-1-yl]-2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C36H45N7O3S2 — CID 155383160

IUPAC6-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-1-yl]-2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3ccccc3)cc2)nc1N1CCC(CCN2C3CCCC2CC3)CC1
InChIInChI=1S/C36H45N7O3S2/c1-25-23-32(41-40-25)37-34-33(46-2)35(42-20-17-26(18-21-42)19-22-43-28-9-6-10-29(43)12-11-28)39-36(38-34)47-30-13-15-31(16-14-30)48(44,45)24-27-7-4-3-5-8-27/h3-5,7-8,13-16,23,26,28-29H,6,9-12,17-22,24H2,1-2H3,(H2,37,38,39,40,41)
InChIKeyACPJDMHBSOVGEA-UHFFFAOYSA-N
MW687.94 g/mol
LogP7.01
Rot. Bonds12

About 6-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-1-yl]-2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

6-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-1-yl]-2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 155383160) has the molecular formula C36H45N7O3S2 and a molecular weight of 687.94 g/mol. Its IUPAC name is 6-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-1-yl]-2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-1-yl]-2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID155383160
Molecular FormulaC36H45N7O3S2
Molecular Weight687.94 g/mol
Exact Mass687.30
IUPAC Name6-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-1-yl]-2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3ccccc3)cc2)nc1N1CCC(CCN2C3CCCC2CC3)CC1
InChIInChI=1S/C36H45N7O3S2/c1-25-23-32(41-40-25)37-34-33(46-2)35(42-20-17-26(18-21-42)19-22-43-28-9-6-10-29(43)12-11-28)39-36(38-34)47-30-13-15-31(16-14-30)48(44,45)24-27-7-4-3-5-8-27/h3-5,7-8,13-16,23,26,28-29H,6,9-12,17-22,24H2,1-2H3,(H2,37,38,39,40,41)
InChIKeyACPJDMHBSOVGEA-UHFFFAOYSA-N
XLogP7.01
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.94
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-1-yl]-2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-1-yl]-2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-1-yl]-2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 155383160) is 6-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-1-yl]-2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-1-yl]-2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-1-yl]-2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3ccccc3)cc2)nc1N1CCC(CCN2C3CCCC2CC3)CC1.
What is the InChIKey of 6-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-1-yl]-2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is ACPJDMHBSOVGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O3S2/c1-25-23-32(41-40-25)37-34-33(46-2)35(42-20-17-26(18-21-42)19-22-43-28-9-6-10-29(43)12-11-28)39-36(38-34)47-30-13-15-31(16-14-30)48(44,45)24-27-7-4-3-5-8-27/h3-5,7-8,13-16,23,26,28-29H,6,9-12,17-22,24H2,1-2H3,(H2,37,38,39,40,41).
What are the key properties of 6-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-1-yl]-2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
6-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-1-yl]-2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 687.94 g/mol, XLogP of 7.01, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-1-yl]-2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 155383160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).