4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[(3R,4S)-1-cyclobutylsulfonyl-3-fluoropiperidin-4-yl]-5-isocyanopyrimidin-2-amine

C25H28ClFN8O2S — CID 155765522

About 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[(3R,4S)-1-cyclobutylsulfonyl-3-fluoropiperidin-4-yl]-5-isocyanopyrimidin-2-amine

4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[(3R,4S)-1-cyclobutylsulfonyl-3-fluoropiperidin-4-yl]-5-isocyanopyrimidin-2-amine (PubChem CID 155765522) has the molecular formula C25H28ClFN8O2S and a molecular weight of 559.07 g/mol. Its IUPAC name is 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[(3R,4S)-1-cyclobutylsulfonyl-3-fluoropiperidin-4-yl]-5-isocyanopyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[(3R,4S)-1-cyclobutylsulfonyl-3-fluoropiperidin-4-yl]-5-isocyanopyrimidin-2-amine
• PubChem CID: 155765522
• Molecular Formula: C25H28ClFN8O2S
• Molecular Weight: 559.07 g/mol
• Exact Mass: 558.17
• IUPAC Name: 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[(3R,4S)-1-cyclobutylsulfonyl-3-fluoropiperidin-4-yl]-5-isocyanopyrimidin-2-amine
• SMILES: [C-]#[N+]c1cnc(N[C@H]2CCN(S(=O)(=O)C3CCC3)C[C@H]2F)nc1-c1cnn(-c2ccc(CNC)cc2Cl)c1
• InChI: InChI=1S/C25H28ClFN8O2S/c1-28-11-16-6-7-23(19(26)10-16)35-14-17(12-31-35)24-22(29-2)13-30-25(33-24)32-21-8-9-34(15-20(21)27)38(36,37)18-4-3-5-18/h6-7,10,12-14,18,20-21,28H,3-5,8-9,11,15H2,1H3,(H,30,32,33)/t20-,21+/m1/s1
• InChIKey: QBNKKYFKFPKQPL-RTWAWAEBSA-N
• XLogP: 3.96
• TPSA: 109.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.07
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[(3R,4S)-1-cyclobutylsulfonyl-3-fluoropiperidin-4-yl]-5-isocyanopyrimidin-2-amine?

The IUPAC name of 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) is 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[(3R,4S)-1-cyclobutylsulfonyl-3-fluoropiperidin-4-yl]-5-isocyanopyrimidin-2-amine.

What is the SMILES notation for 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[(3R,4S)-1-cyclobutylsulfonyl-3-fluoropiperidin-4-yl]-5-isocyanopyrimidin-2-amine?

The canonical SMILES for 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[(3R,4S)-1-cyclobutylsulfonyl-3-fluoropiperidin-4-yl]-5-isocyanopyrimidin-2-amine is [C-]#[N+]c1cnc(N[C@H]2CCN(S(=O)(=O)C3CCC3)C[C@H]2F)nc1-c1cnn(-c2ccc(CNC)cc2Cl)c1.

What is the InChIKey of 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[(3R,4S)-1-cyclobutylsulfonyl-3-fluoropiperidin-4-yl]-5-isocyanopyrimidin-2-amine?

The InChIKey is QBNKKYFKFPKQPL-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H28ClFN8O2S/c1-28-11-16-6-7-23(19(26)10-16)35-14-17(12-31-35)24-22(29-2)13-30-25(33-24)32-21-8-9-34(15-20(21)27)38(36,37)18-4-3-5-18/h6-7,10,12-14,18,20-21,28H,3-5,8-9,11,15H2,1H3,(H,30,32,33)/t20-,21+/m1/s1.

What are the key properties of 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[(3R,4S)-1-cyclobutylsulfonyl-3-fluoropiperidin-4-yl]-5-isocyanopyrimidin-2-amine?

4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[(3R,4S)-1-cyclobutylsulfonyl-3-fluoropiperidin-4-yl]-5-isocyanopyrimidin-2-amine has a molecular weight of 559.07 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-chloro-4-(methylaminomethyl)phenyl]pyrazol-4-yl]-N-[(3R,4S)-1-cyclobutylsulfonyl-3-fluoropiperidin-4-yl]-5-isocyanopyrimidin-2-amine is sourced from PubChem (CID 155765522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).