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

C27H31FN4O2 — CID 118610347

IUPAC1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
SMILESCOc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N4CCC(O)C4)cc23)CC1
InChIInChI=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
InChIKeyUNFCWKXOAHNNHK-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.55
Rot. Bonds5

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

1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol (PubChem CID 118610347) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is 1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
PubChem CID118610347
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
SMILESCOc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N4CCC(O)C4)cc23)CC1
InChIInChI=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
InChIKeyUNFCWKXOAHNNHK-UHFFFAOYSA-N
XLogP4.55
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol (CID 118610347) is 1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol is COc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N4CCC(O)C4)cc23)CC1.
What is the InChIKey of 1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
The InChIKey is UNFCWKXOAHNNHK-UHFFFAOYSA-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.
What are the key properties of 1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol?
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 1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 118610347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).