(3R)-1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol

C27H31FN4O2 — CID 130339637

About (3R)-1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol

(3R)-1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol (PubChem CID 130339637) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is (3R)-1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
• PubChem CID: 130339637
• Molecular Formula: C27H31FN4O2
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.24
• IUPAC Name: (3R)-1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
• SMILES: COc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N4CC[C@@H](O)C4)cc23)CC1
• InChI: InChI=1S/C27H31FN4O2/c1-34-24-5-3-2-4-21(24)18-8-13-31(14-9-18)25-22-16-19(32-15-10-20(33)17-32)6-7-23(22)29-26(30-25)27(28)11-12-27/h2-7,16,18,20,33H,8-15,17H2,1H3/t20-/m1/s1
• InChIKey: UNFCWKXOAHNNHK-HXUWFJFHSA-N
• XLogP: 4.55
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?

The IUPAC name of (3R)-1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol (CID 130339637) is (3R)-1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol.

What is the SMILES notation for (3R)-1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?

The canonical SMILES for (3R)-1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol is COc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N4CC[C@@H](O)C4)cc23)CC1.

What is the InChIKey of (3R)-1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?

The InChIKey is UNFCWKXOAHNNHK-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-34-24-5-3-2-4-21(24)18-8-13-31(14-9-18)25-22-16-19(32-15-10-20(33)17-32)6-7-23(22)29-26(30-25)27(28)11-12-27/h2-7,16,18,20,33H,8-15,17H2,1H3/t20-/m1/s1.

What are the key properties of (3R)-1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?

(3R)-1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol has a molecular weight of 462.57 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 130339637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).