N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-2-pyridin-2-ylpentanamide

C31H29N5O — CID 90880166

IUPACN-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-2-pyridin-2-ylpentanamide
SMILESCCCC(C(=O)NCc1cccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)c1)c1ccccn1
InChIInChI=1S/C31H29N5O/c1-2-9-26(28-14-6-7-17-32-28)31(37)33-20-22-10-8-11-23(18-22)24-15-16-29-27(19-24)30(35-21-34-29)36-25-12-4-3-5-13-25/h3-8,10-19,21,26H,2,9,20H2,1H3,(H,33,37)(H,34,35,36)
InChIKeySAAKMBCSQHITJK-UHFFFAOYSA-N
MW487.61 g/mol
LogP6.64
Rot. Bonds9

About N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-2-pyridin-2-ylpentanamide

N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-2-pyridin-2-ylpentanamide (PubChem CID 90880166) has the molecular formula C31H29N5O and a molecular weight of 487.61 g/mol. Its IUPAC name is N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-2-pyridin-2-ylpentanamide.

Molecular Properties

Compound NameN-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-2-pyridin-2-ylpentanamide
PubChem CID90880166
Molecular FormulaC31H29N5O
Molecular Weight487.61 g/mol
Exact Mass487.24
IUPAC NameN-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-2-pyridin-2-ylpentanamide
SMILESCCCC(C(=O)NCc1cccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)c1)c1ccccn1
InChIInChI=1S/C31H29N5O/c1-2-9-26(28-14-6-7-17-32-28)31(37)33-20-22-10-8-11-23(18-22)24-15-16-29-27(19-24)30(35-21-34-29)36-25-12-4-3-5-13-25/h3-8,10-19,21,26H,2,9,20H2,1H3,(H,33,37)(H,34,35,36)
InChIKeySAAKMBCSQHITJK-UHFFFAOYSA-N
XLogP6.64
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-2-pyridin-2-ylpentanamide?
The IUPAC name of N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-2-pyridin-2-ylpentanamide (CID 90880166) is N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-2-pyridin-2-ylpentanamide.
What is the SMILES notation for N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-2-pyridin-2-ylpentanamide?
The canonical SMILES for N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-2-pyridin-2-ylpentanamide is CCCC(C(=O)NCc1cccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)c1)c1ccccn1.
What is the InChIKey of N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-2-pyridin-2-ylpentanamide?
The InChIKey is SAAKMBCSQHITJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O/c1-2-9-26(28-14-6-7-17-32-28)31(37)33-20-22-10-8-11-23(18-22)24-15-16-29-27(19-24)30(35-21-34-29)36-25-12-4-3-5-13-25/h3-8,10-19,21,26H,2,9,20H2,1H3,(H,33,37)(H,34,35,36).
What are the key properties of N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-2-pyridin-2-ylpentanamide?
N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-2-pyridin-2-ylpentanamide has a molecular weight of 487.61 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-2-pyridin-2-ylpentanamide is sourced from PubChem (CID 90880166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).