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

C25H23ClF2N6O3 — CID 118363891

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

[2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazolin-7-yl] N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamate (PubChem CID 118363891) has the molecular formula C25H23ClF2N6O3 and a molecular weight of 528.95 g/mol. Its IUPAC name is [2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazolin-7-yl] N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazolin-7-yl] N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamate
• PubChem CID: 118363891
• Molecular Formula: C25H23ClF2N6O3
• Molecular Weight: 528.95 g/mol
• Exact Mass: 528.15
• IUPAC Name: [2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazolin-7-yl] N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamate
• SMILES: Cn1cc([C@@H](NC(=O)Oc2ccc3cnc(N[C@@H]4CCOC[C@@H]4F)nc3c2)c2ccc(Cl)c(F)c2)cn1
• InChI: InChI=1S/C25H23ClF2N6O3/c1-34-12-16(11-30-34)23(14-3-5-18(26)19(27)8-14)33-25(35)37-17-4-2-15-10-29-24(32-22(15)9-17)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: QJKDMHJDSAMKOF-XJUOHMSHSA-N
• XLogP: 4.57
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.95
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazolin-7-yl] N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamate (CID 118363891) is [2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazolin-7-yl] N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamate.

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

The canonical SMILES for [2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazolin-7-yl] N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamate is Cn1cc([C@@H](NC(=O)Oc2ccc3cnc(N[C@@H]4CCOC[C@@H]4F)nc3c2)c2ccc(Cl)c(F)c2)cn1.

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

The InChIKey is QJKDMHJDSAMKOF-XJUOHMSHSA-N. The full InChI is InChI=1S/C25H23ClF2N6O3/c1-34-12-16(11-30-34)23(14-3-5-18(26)19(27)8-14)33-25(35)37-17-4-2-15-10-29-24(32-22(15)9-17)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 [2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazolin-7-yl] N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamate?

[2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazolin-7-yl] N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamate has a molecular weight of 528.95 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3R,4R)-3-fluorooxan-4-yl]amino]quinazolin-7-yl] N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]carbamate is sourced from PubChem (CID 118363891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).