4-[1-[2-chloro-4-[[(3-hydroxycyclobutyl)methylamino]methyl]phenyl]pyrazol-4-yl]-2-[[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]amino]pyrimidine-5-carbonitrile

C28H32ClFN8O3S — CID 155688627

IUPAC4-[1-[2-chloro-4-[[(3-hydroxycyclobutyl)methylamino]methyl]phenyl]pyrazol-4-yl]-2-[[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N[C@H]2CCN(S(=O)(=O)C3CC3)C[C@H]2F)nc1-c1cnn(-c2ccc(CNCC3CC(O)C3)cc2Cl)c1
InChIInChI=1S/C28H32ClFN8O3S/c29-23-9-17(11-32-12-18-7-21(39)8-18)1-4-26(23)38-15-20(14-34-38)27-19(10-31)13-33-28(36-27)35-25-5-6-37(16-24(25)30)42(40,41)22-2-3-22/h1,4,9,13-15,18,21-22,24-25,32,39H,2-3,5-8,11-12,16H2,(H,33,35,36)/t18?,21?,24-,25+/m1/s1
InChIKeyMZKXIRWJYABRIM-QXDXNXOJSA-N
MW615.14 g/mol
LogP3.03
Rot. Bonds10

About 4-[1-[2-chloro-4-[[(3-hydroxycyclobutyl)methylamino]methyl]phenyl]pyrazol-4-yl]-2-[[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]amino]pyrimidine-5-carbonitrile

4-[1-[2-chloro-4-[[(3-hydroxycyclobutyl)methylamino]methyl]phenyl]pyrazol-4-yl]-2-[[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 155688627) has the molecular formula C28H32ClFN8O3S and a molecular weight of 615.14 g/mol. Its IUPAC name is 4-[1-[2-chloro-4-[[(3-hydroxycyclobutyl)methylamino]methyl]phenyl]pyrazol-4-yl]-2-[[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-[2-chloro-4-[[(3-hydroxycyclobutyl)methylamino]methyl]phenyl]pyrazol-4-yl]-2-[[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]amino]pyrimidine-5-carbonitrile
PubChem CID155688627
Molecular FormulaC28H32ClFN8O3S
Molecular Weight615.14 g/mol
Exact Mass614.20
IUPAC Name4-[1-[2-chloro-4-[[(3-hydroxycyclobutyl)methylamino]methyl]phenyl]pyrazol-4-yl]-2-[[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N[C@H]2CCN(S(=O)(=O)C3CC3)C[C@H]2F)nc1-c1cnn(-c2ccc(CNCC3CC(O)C3)cc2Cl)c1
InChIInChI=1S/C28H32ClFN8O3S/c29-23-9-17(11-32-12-18-7-21(39)8-18)1-4-26(23)38-15-20(14-34-38)27-19(10-31)13-33-28(36-27)35-25-5-6-37(16-24(25)30)42(40,41)22-2-3-22/h1,4,9,13-15,18,21-22,24-25,32,39H,2-3,5-8,11-12,16H2,(H,33,35,36)/t18?,21?,24-,25+/m1/s1
InChIKeyMZKXIRWJYABRIM-QXDXNXOJSA-N
XLogP3.03
TPSA149.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.14
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[1-[2-chloro-4-[[(3-hydroxycyclobutyl)methylamino]methyl]phenyl]pyrazol-4-yl]-2-[[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[(3R,4S)-1-cyclobutylsulfonyl-3-fluoropiperidin-4-yl]-5-isocyanopyrimidin-2-amine
CID 155765522
4-[1-[2-chloro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 155688735
4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 155688622
[4-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclohexyl]methanol
CID 155765532
trans-(1R,2R)-2-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclopentan-1-ol
CID 155765516
4-[1-[2-chloro-4-[[(4-methylsulfonylcyclohexyl)amino]methyl]phenyl]pyrazol-4-yl]-5-isocyano-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 155765385
2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
CID 155688648
4-[1-[2-chloro-4-[(trideuteriomethylamino)methyl]phenyl]pyrazol-4-yl]-N-(1-ethylsulfonylpiperidin-4-yl)-5-isocyanopyrimidin-2-amine
CID 155765376
5-[2-[[(3R,4R)-3-fluoro-1-[(2-methyl-3,4-dihydropyrazol-4-yl)sulfonyl]piperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-(2-hydroxy-2-methylpropyl)thiophene-3-carbonitrile
CID 171510390
5-[2-[[(3R,4S)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2-methylthiophene-3-carbonitrile;molecular hydrogen
CID 171510419
1-[4-[2-[[(3R,4S)-1-cyclopropylsulfonyl-3-methylpiperidin-4-yl]amino]-5-methylpyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 160834205
2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile
CID 167090225

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-4-[[(3-hydroxycyclobutyl)methylamino]methyl]phenyl]pyrazol-4-yl]-2-[[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[1-[2-chloro-4-[[(3-hydroxycyclobutyl)methylamino]methyl]phenyl]pyrazol-4-yl]-2-[[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]amino]pyrimidine-5-carbonitrile (CID 155688627) is 4-[1-[2-chloro-4-[[(3-hydroxycyclobutyl)methylamino]methyl]phenyl]pyrazol-4-yl]-2-[[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[1-[2-chloro-4-[[(3-hydroxycyclobutyl)methylamino]methyl]phenyl]pyrazol-4-yl]-2-[[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[1-[2-chloro-4-[[(3-hydroxycyclobutyl)methylamino]methyl]phenyl]pyrazol-4-yl]-2-[[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]amino]pyrimidine-5-carbonitrile is N#Cc1cnc(N[C@H]2CCN(S(=O)(=O)C3CC3)C[C@H]2F)nc1-c1cnn(-c2ccc(CNCC3CC(O)C3)cc2Cl)c1.
What is the InChIKey of 4-[1-[2-chloro-4-[[(3-hydroxycyclobutyl)methylamino]methyl]phenyl]pyrazol-4-yl]-2-[[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
The InChIKey is MZKXIRWJYABRIM-QXDXNXOJSA-N. The full InChI is InChI=1S/C28H32ClFN8O3S/c29-23-9-17(11-32-12-18-7-21(39)8-18)1-4-26(23)38-15-20(14-34-38)27-19(10-31)13-33-28(36-27)35-25-5-6-37(16-24(25)30)42(40,41)22-2-3-22/h1,4,9,13-15,18,21-22,24-25,32,39H,2-3,5-8,11-12,16H2,(H,33,35,36)/t18?,21?,24-,25+/m1/s1.
What are the key properties of 4-[1-[2-chloro-4-[[(3-hydroxycyclobutyl)methylamino]methyl]phenyl]pyrazol-4-yl]-2-[[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]amino]pyrimidine-5-carbonitrile?
4-[1-[2-chloro-4-[[(3-hydroxycyclobutyl)methylamino]methyl]phenyl]pyrazol-4-yl]-2-[[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 615.14 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-4-[[(3-hydroxycyclobutyl)methylamino]methyl]phenyl]pyrazol-4-yl]-2-[[(3R,4S)-1-cyclopropylsulfonyl-3-fluoropiperidin-4-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155688627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).