[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-piperidin-1-ylmethanone

C25H21ClFN5O — CID 71180193

IUPAC[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1)N1CCCCC1
InChIInChI=1S/C25H21ClFN5O/c26-20-14-18(7-8-21(20)27)29-24-19-13-16(25(33)32-11-2-1-3-12-32)6-9-22(19)30-23(31-24)17-5-4-10-28-15-17/h4-10,13-15H,1-3,11-12H2,(H,29,30,31)
InChIKeyUQPRQRLKFFGDAJ-UHFFFAOYSA-N
MW461.93 g/mol
LogP5.85
Rot. Bonds4

About [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-piperidin-1-ylmethanone

[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-piperidin-1-ylmethanone (PubChem CID 71180193) has the molecular formula C25H21ClFN5O and a molecular weight of 461.93 g/mol. Its IUPAC name is [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-piperidin-1-ylmethanone
PubChem CID71180193
Molecular FormulaC25H21ClFN5O
Molecular Weight461.93 g/mol
Exact Mass461.14
IUPAC Name[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1)N1CCCCC1
InChIInChI=1S/C25H21ClFN5O/c26-20-14-18(7-8-21(20)27)29-24-19-13-16(25(33)32-11-2-1-3-12-32)6-9-22(19)30-23(31-24)17-5-4-10-28-15-17/h4-10,13-15H,1-3,11-12H2,(H,29,30,31)
InChIKeyUQPRQRLKFFGDAJ-UHFFFAOYSA-N
XLogP5.85
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.93
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-piperidin-1-ylmethanone (CID 71180193) is [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-piperidin-1-ylmethanone is O=C(c1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1)N1CCCCC1.
What is the InChIKey of [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-piperidin-1-ylmethanone?
The InChIKey is UQPRQRLKFFGDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O/c26-20-14-18(7-8-21(20)27)29-24-19-13-16(25(33)32-11-2-1-3-12-32)6-9-22(19)30-23(31-24)17-5-4-10-28-15-17/h4-10,13-15H,1-3,11-12H2,(H,29,30,31).
What are the key properties of [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-piperidin-1-ylmethanone?
[4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-piperidin-1-ylmethanone has a molecular weight of 461.93 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluoroanilino)-2-pyridin-3-ylquinazolin-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 71180193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).