4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine

C29H38N4O2S — CID 147195868

IUPAC4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(C3CCN(C)CC3)cc2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C29H38N4O2S/c1-21-19-30-28(31-26-11-9-24(10-12-26)25-13-15-33(5)16-14-25)32-27(21)18-22-7-6-8-23(17-22)20-36(34,35)29(2,3)4/h6-12,17,19,25H,13-16,18,20H2,1-5H3,(H,30,31,32)
InChIKeyCCIWHOMPPIPDHB-UHFFFAOYSA-N
MW506.72 g/mol
LogP5.64
Rot. Bonds7

About 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine

4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine (PubChem CID 147195868) has the molecular formula C29H38N4O2S and a molecular weight of 506.72 g/mol. Its IUPAC name is 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
PubChem CID147195868
Molecular FormulaC29H38N4O2S
Molecular Weight506.72 g/mol
Exact Mass506.27
IUPAC Name4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(C3CCN(C)CC3)cc2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C29H38N4O2S/c1-21-19-30-28(31-26-11-9-24(10-12-26)25-13-15-33(5)16-14-25)32-27(21)18-22-7-6-8-23(17-22)20-36(34,35)29(2,3)4/h6-12,17,19,25H,13-16,18,20H2,1-5H3,(H,30,31,32)
InChIKeyCCIWHOMPPIPDHB-UHFFFAOYSA-N
XLogP5.64
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine (CID 147195868) is 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine is Cc1cnc(Nc2ccc(C3CCN(C)CC3)cc2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
The InChIKey is CCIWHOMPPIPDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2S/c1-21-19-30-28(31-26-11-9-24(10-12-26)25-13-15-33(5)16-14-25)32-27(21)18-22-7-6-8-23(17-22)20-36(34,35)29(2,3)4/h6-12,17,19,25H,13-16,18,20H2,1-5H3,(H,30,31,32).
What are the key properties of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine has a molecular weight of 506.72 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 147195868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).