4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine

C22H27N7O2S — CID 124945204

IUPAC4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(Nc2nccc([C@H]3CCCN(S(=O)(=O)c4ccc(C)c(C)c4)C3)n2)ncn1
InChIInChI=1S/C22H27N7O2S/c1-15-6-7-18(11-16(15)2)32(30,31)29-10-4-5-17(13-29)19-8-9-24-22(27-19)28-21-12-20(23-3)25-14-26-21/h6-9,11-12,14,17H,4-5,10,13H2,1-3H3,(H2,23,24,25,26,27,28)/t17-/m0/s1
InChIKeyBPGPBEXSKSTDRT-KRWDZBQOSA-N
MW453.57 g/mol
LogP3.24
Rot. Bonds6

About 4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine

4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine (PubChem CID 124945204) has the molecular formula C22H27N7O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine
PubChem CID124945204
Molecular FormulaC22H27N7O2S
Molecular Weight453.57 g/mol
Exact Mass453.19
IUPAC Name4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(Nc2nccc([C@H]3CCCN(S(=O)(=O)c4ccc(C)c(C)c4)C3)n2)ncn1
InChIInChI=1S/C22H27N7O2S/c1-15-6-7-18(11-16(15)2)32(30,31)29-10-4-5-17(13-29)19-8-9-24-22(27-19)28-21-12-20(23-3)25-14-26-21/h6-9,11-12,14,17H,4-5,10,13H2,1-3H3,(H2,23,24,25,26,27,28)/t17-/m0/s1
InChIKeyBPGPBEXSKSTDRT-KRWDZBQOSA-N
XLogP3.24
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-N-(3-methyl-2-pyridinyl)pyrimidin-2-amine
CID 110268414
N-[6-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine
CID 110265538
N-[6-[(3R)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-2-pyridinyl]pyrazin-2-amine
CID 124964128
4-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine
CID 95837666
(4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110267193
6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine
CID 95837918
(5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110089743
4-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-2-methylpyrimidine
CID 125006109
N-(3-methyl-2-pyridinyl)-4-[(3S)-1-methylsulfonylpiperidin-3-yl]pyrimidin-2-amine
CID 95837598
4-[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine
CID 95837996
4-[(3R)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine
CID 124958092
4-[(3S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-pyridin-2-ylpyrimidin-2-amine
CID 125019478

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine (CID 124945204) is 4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine is CNc1cc(Nc2nccc([C@H]3CCCN(S(=O)(=O)c4ccc(C)c(C)c4)C3)n2)ncn1.
What is the InChIKey of 4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine?
The InChIKey is BPGPBEXSKSTDRT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N7O2S/c1-15-6-7-18(11-16(15)2)32(30,31)29-10-4-5-17(13-29)19-8-9-24-22(27-19)28-21-12-20(23-3)25-14-26-21/h6-9,11-12,14,17H,4-5,10,13H2,1-3H3,(H2,23,24,25,26,27,28)/t17-/m0/s1.
What are the key properties of 4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine?
4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine has a molecular weight of 453.57 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 124945204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).