N-(4-cyclopropyl-2-pyridinyl)-4-[6-methyl-8-[3-(prop-2-enoylamino)phenyl]-5H-quinazolin-6-yl]benzamide

C33H29N5O2 — CID 167082815

IUPACN-(4-cyclopropyl-2-pyridinyl)-4-[6-methyl-8-[3-(prop-2-enoylamino)phenyl]-5H-quinazolin-6-yl]benzamide
SMILESC=CC(=O)Nc1cccc(C2=CC(C)(c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)Cc3cncnc32)c1
InChIInChI=1S/C33H29N5O2/c1-3-30(39)37-27-6-4-5-24(15-27)28-18-33(2,17-25-19-34-20-36-31(25)28)26-11-9-22(10-12-26)32(40)38-29-16-23(13-14-35-29)21-7-8-21/h3-6,9-16,18-21H,1,7-8,17H2,2H3,(H,37,39)(H,35,38,40)
InChIKeyXLGMAQPNJJITIM-UHFFFAOYSA-N
MW527.63 g/mol
LogP6.07
Rot. Bonds7

About N-(4-cyclopropyl-2-pyridinyl)-4-[6-methyl-8-[3-(prop-2-enoylamino)phenyl]-5H-quinazolin-6-yl]benzamide

N-(4-cyclopropyl-2-pyridinyl)-4-[6-methyl-8-[3-(prop-2-enoylamino)phenyl]-5H-quinazolin-6-yl]benzamide (PubChem CID 167082815) has the molecular formula C33H29N5O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-(4-cyclopropyl-2-pyridinyl)-4-[6-methyl-8-[3-(prop-2-enoylamino)phenyl]-5H-quinazolin-6-yl]benzamide.

Molecular Properties

Compound NameN-(4-cyclopropyl-2-pyridinyl)-4-[6-methyl-8-[3-(prop-2-enoylamino)phenyl]-5H-quinazolin-6-yl]benzamide
PubChem CID167082815
Molecular FormulaC33H29N5O2
Molecular Weight527.63 g/mol
Exact Mass527.23
IUPAC NameN-(4-cyclopropyl-2-pyridinyl)-4-[6-methyl-8-[3-(prop-2-enoylamino)phenyl]-5H-quinazolin-6-yl]benzamide
SMILESC=CC(=O)Nc1cccc(C2=CC(C)(c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)Cc3cncnc32)c1
InChIInChI=1S/C33H29N5O2/c1-3-30(39)37-27-6-4-5-24(15-27)28-18-33(2,17-25-19-34-20-36-31(25)28)26-11-9-22(10-12-26)32(40)38-29-16-23(13-14-35-29)21-7-8-21/h3-6,9-16,18-21H,1,7-8,17H2,2H3,(H,37,39)(H,35,38,40)
InChIKeyXLGMAQPNJJITIM-UHFFFAOYSA-N
XLogP6.07
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 56.07
H-Bond Donors ≤ 52
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 N-(4-cyclopropyl-2-pyridinyl)-4-[6-methyl-8-[3-(prop-2-enoylamino)phenyl]-5H-quinazolin-6-yl]benzamide?
The IUPAC name of N-(4-cyclopropyl-2-pyridinyl)-4-[6-methyl-8-[3-(prop-2-enoylamino)phenyl]-5H-quinazolin-6-yl]benzamide (CID 167082815) is N-(4-cyclopropyl-2-pyridinyl)-4-[6-methyl-8-[3-(prop-2-enoylamino)phenyl]-5H-quinazolin-6-yl]benzamide.
What is the SMILES notation for N-(4-cyclopropyl-2-pyridinyl)-4-[6-methyl-8-[3-(prop-2-enoylamino)phenyl]-5H-quinazolin-6-yl]benzamide?
The canonical SMILES for N-(4-cyclopropyl-2-pyridinyl)-4-[6-methyl-8-[3-(prop-2-enoylamino)phenyl]-5H-quinazolin-6-yl]benzamide is C=CC(=O)Nc1cccc(C2=CC(C)(c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)Cc3cncnc32)c1.
What is the InChIKey of N-(4-cyclopropyl-2-pyridinyl)-4-[6-methyl-8-[3-(prop-2-enoylamino)phenyl]-5H-quinazolin-6-yl]benzamide?
The InChIKey is XLGMAQPNJJITIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O2/c1-3-30(39)37-27-6-4-5-24(15-27)28-18-33(2,17-25-19-34-20-36-31(25)28)26-11-9-22(10-12-26)32(40)38-29-16-23(13-14-35-29)21-7-8-21/h3-6,9-16,18-21H,1,7-8,17H2,2H3,(H,37,39)(H,35,38,40).
What are the key properties of N-(4-cyclopropyl-2-pyridinyl)-4-[6-methyl-8-[3-(prop-2-enoylamino)phenyl]-5H-quinazolin-6-yl]benzamide?
N-(4-cyclopropyl-2-pyridinyl)-4-[6-methyl-8-[3-(prop-2-enoylamino)phenyl]-5H-quinazolin-6-yl]benzamide has a molecular weight of 527.63 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopropyl-2-pyridinyl)-4-[6-methyl-8-[3-(prop-2-enoylamino)phenyl]-5H-quinazolin-6-yl]benzamide is sourced from PubChem (CID 167082815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).