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

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 Name: 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
• Molecular Formula: C₂₈H₃₂ClFN₈O₃S
• Molecular Weight: 615.14 g/mol
• Exact Mass: 614.20
• IUPAC Name: 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
• SMILES: N#Cc1cnc(N[C@H]2CCN(S(=O)(=O)C3CC3)C[C@H]2F)nc1-c1cnn(-c2ccc(CNCC3CC(O)C3)cc2Cl)c1
• InChI: 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
• InChIKey: MZKXIRWJYABRIM-QXDXNXOJSA-N
• XLogP: 3.03
• TPSA: 149.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.14
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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).

Sources

• PubChem CID 155688627 — identifiers, structure, computed properties (public domain)

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