3-chloro-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide

C27H22ClN5O2 — CID 134265402

IUPAC3-chloro-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CCC(c2cc(-c3ccc(C(=O)Nc4ccccn4)cc3Cl)cc3cncnc23)C1
InChIInChI=1S/C27H22ClN5O2/c1-2-25(34)33-10-8-18(15-33)22-12-19(11-20-14-29-16-31-26(20)22)21-7-6-17(13-23(21)28)27(35)32-24-5-3-4-9-30-24/h2-7,9,11-14,16,18H,1,8,10,15H2,(H,30,32,35)
InChIKeyRWVDWVCPLMTGAS-UHFFFAOYSA-N
MW483.96 g/mol
LogP5.10
Rot. Bonds5

About 3-chloro-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide

3-chloro-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide (PubChem CID 134265402) has the molecular formula C27H22ClN5O2 and a molecular weight of 483.96 g/mol. Its IUPAC name is 3-chloro-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name3-chloro-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide
PubChem CID134265402
Molecular FormulaC27H22ClN5O2
Molecular Weight483.96 g/mol
Exact Mass483.15
IUPAC Name3-chloro-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CCC(c2cc(-c3ccc(C(=O)Nc4ccccn4)cc3Cl)cc3cncnc23)C1
InChIInChI=1S/C27H22ClN5O2/c1-2-25(34)33-10-8-18(15-33)22-12-19(11-20-14-29-16-31-26(20)22)21-7-6-17(13-23(21)28)27(35)32-24-5-3-4-9-30-24/h2-7,9,11-14,16,18H,1,8,10,15H2,(H,30,32,35)
InChIKeyRWVDWVCPLMTGAS-UHFFFAOYSA-N
XLogP5.10
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 3-chloro-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide (CID 134265402) is 3-chloro-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 3-chloro-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 3-chloro-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1CCC(c2cc(-c3ccc(C(=O)Nc4ccccn4)cc3Cl)cc3cncnc23)C1.
What is the InChIKey of 3-chloro-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is RWVDWVCPLMTGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O2/c1-2-25(34)33-10-8-18(15-33)22-12-19(11-20-14-29-16-31-26(20)22)21-7-6-17(13-23(21)28)27(35)32-24-5-3-4-9-30-24/h2-7,9,11-14,16,18H,1,8,10,15H2,(H,30,32,35).
What are the key properties of 3-chloro-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide?
3-chloro-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 483.96 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 134265402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).