N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide

C25H23ClF2N6O2 — CID 71528990

About N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide

N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide (PubChem CID 71528990) has the molecular formula C25H23ClF2N6O2 and a molecular weight of 512.95 g/mol. Its IUPAC name is N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide
• PubChem CID: 71528990
• Molecular Formula: C25H23ClF2N6O2
• Molecular Weight: 512.95 g/mol
• Exact Mass: 512.15
• IUPAC Name: N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide
• SMILES: Cn1cc([C@@H](NC(=O)c2ccc3cnc(N[C@@H]4CCOC[C@@H]4F)nc3c2)c2ccc(Cl)c(F)c2)cn1
• InChI: InChI=1S/C25H23ClF2N6O2/c1-34-12-17(11-30-34)23(14-4-5-18(26)19(27)8-14)33-24(35)15-2-3-16-10-29-25(32-22(16)9-15)31-21-6-7-36-13-20(21)28/h2-5,8-12,20-21,23H,6-7,13H2,1H3,(H,33,35)(H,29,31,32)/t20-,21+,23-/m0/s1
• InChIKey: RYAVEUFXJVCQNW-XJUOHMSHSA-N
• XLogP: 4.21
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.95
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide?

The IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide (CID 71528990) is N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide.

What is the SMILES notation for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide?

The canonical SMILES for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide is Cn1cc([C@@H](NC(=O)c2ccc3cnc(N[C@@H]4CCOC[C@@H]4F)nc3c2)c2ccc(Cl)c(F)c2)cn1.

What is the InChIKey of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide?

The InChIKey is RYAVEUFXJVCQNW-XJUOHMSHSA-N. The full InChI is InChI=1S/C25H23ClF2N6O2/c1-34-12-17(11-30-34)23(14-4-5-18(26)19(27)8-14)33-24(35)15-2-3-16-10-29-25(32-22(16)9-15)31-21-6-7-36-13-20(21)28/h2-5,8-12,20-21,23H,6-7,13H2,1H3,(H,33,35)(H,29,31,32)/t20-,21+,23-/m0/s1.

What are the key properties of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide?

N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide has a molecular weight of 512.95 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxamide is sourced from PubChem (CID 71528990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).