4-(cyclopentylamino)-2-[[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile

C27H35N7O2S — CID 164855040

IUPAC4-(cyclopentylamino)-2-[[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
SMILESCN1CC=C(c2ccc(S(=O)(=O)N3CCC(Nc4ncc(C#N)c(NC5CCCC5)n4)CC3)cc2)CC1
InChIInChI=1S/C27H35N7O2S/c1-33-14-10-21(11-15-33)20-6-8-25(9-7-20)37(35,36)34-16-12-24(13-17-34)31-27-29-19-22(18-28)26(32-27)30-23-4-2-3-5-23/h6-10,19,23-24H,2-5,11-17H2,1H3,(H2,29,30,31,32)
InChIKeyQVWSLOWBGGADME-UHFFFAOYSA-N
MW521.69 g/mol
LogP3.69
Rot. Bonds7

About 4-(cyclopentylamino)-2-[[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile

4-(cyclopentylamino)-2-[[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 164855040) has the molecular formula C27H35N7O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is 4-(cyclopentylamino)-2-[[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(cyclopentylamino)-2-[[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
PubChem CID164855040
Molecular FormulaC27H35N7O2S
Molecular Weight521.69 g/mol
Exact Mass521.26
IUPAC Name4-(cyclopentylamino)-2-[[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
SMILESCN1CC=C(c2ccc(S(=O)(=O)N3CCC(Nc4ncc(C#N)c(NC5CCCC5)n4)CC3)cc2)CC1
InChIInChI=1S/C27H35N7O2S/c1-33-14-10-21(11-15-33)20-6-8-25(9-7-20)37(35,36)34-16-12-24(13-17-34)31-27-29-19-22(18-28)26(32-27)30-23-4-2-3-5-23/h6-10,19,23-24H,2-5,11-17H2,1H3,(H2,29,30,31,32)
InChIKeyQVWSLOWBGGADME-UHFFFAOYSA-N
XLogP3.69
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]pyridine-3-carbonitrile
CID 17451201
4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 170444476
4-(cyclopentylamino)-2-(piperidin-4-ylamino)pyrimidine-5-carbonitrile
CID 164855035
2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile
CID 171581906
N-(1-methylpiperidin-4-yl)-4-(4-morpholin-4-ylsulfonylphenyl)pyrimidin-2-amine
CID 54586041
5-[4-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile
CID 170265784
2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile
CID 71238805
2-(cyclohexylamino)-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile
CID 77147194
5-[4-[4-[4-(pentafluoro-λ6-sulfanyl)anilino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile
CID 178183079
6-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]pyridine-3-carbonitrile
CID 26046044
6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 171599036
4-N-cyclopentyl-2-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 170444300

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylamino)-2-[[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(cyclopentylamino)-2-[[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile (CID 164855040) is 4-(cyclopentylamino)-2-[[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(cyclopentylamino)-2-[[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(cyclopentylamino)-2-[[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile is CN1CC=C(c2ccc(S(=O)(=O)N3CCC(Nc4ncc(C#N)c(NC5CCCC5)n4)CC3)cc2)CC1.
What is the InChIKey of 4-(cyclopentylamino)-2-[[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
The InChIKey is QVWSLOWBGGADME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2S/c1-33-14-10-21(11-15-33)20-6-8-25(9-7-20)37(35,36)34-16-12-24(13-17-34)31-27-29-19-22(18-28)26(32-27)30-23-4-2-3-5-23/h6-10,19,23-24H,2-5,11-17H2,1H3,(H2,29,30,31,32).
What are the key properties of 4-(cyclopentylamino)-2-[[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
4-(cyclopentylamino)-2-[[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 521.69 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-2-[[1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 164855040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).