(2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide

C32H39N7O4 — CID 42600626

IUPAC(2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)[C@H](CCCCCC(N)=O)NC(=O)C4CCCCN4C)cc23)c1
InChIInChI=1S/C32H39N7O4/c1-4-21-11-10-12-22(17-21)36-30-23-18-26(28(43-3)19-25(23)34-20-35-30)38-31(41)24(13-6-5-7-15-29(33)40)37-32(42)27-14-8-9-16-39(27)2/h1,10-12,17-20,24,27H,5-9,13-16H2,2-3H3,(H2,33,40)(H,37,42)(H,38,41)(H,34,35,36)/t24-,27?/m0/s1
InChIKeySDQUAQWQAFOCOX-BXXZMZEQSA-N
MW585.71 g/mol
LogP3.71
Rot. Bonds13

About (2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide

(2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide (PubChem CID 42600626) has the molecular formula C32H39N7O4 and a molecular weight of 585.71 g/mol. Its IUPAC name is (2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide.

Molecular Properties

Compound Name(2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide
PubChem CID42600626
Molecular FormulaC32H39N7O4
Molecular Weight585.71 g/mol
Exact Mass585.31
IUPAC Name(2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)[C@H](CCCCCC(N)=O)NC(=O)C4CCCCN4C)cc23)c1
InChIInChI=1S/C32H39N7O4/c1-4-21-11-10-12-22(17-21)36-30-23-18-26(28(43-3)19-25(23)34-20-35-30)38-31(41)24(13-6-5-7-15-29(33)40)37-32(42)27-14-8-9-16-39(27)2/h1,10-12,17-20,24,27H,5-9,13-16H2,2-3H3,(H2,33,40)(H,37,42)(H,38,41)(H,34,35,36)/t24-,27?/m0/s1
InChIKeySDQUAQWQAFOCOX-BXXZMZEQSA-N
XLogP3.71
TPSA151.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide
CID 42600381
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide
CID 44600598
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 59142757
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide
CID 24945370
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide
CID 59382730
8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one
CID 58172554
2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 158033595
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
N-(3-ethynylphenyl)-7-methoxy-6-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-amine
CID 150282536
N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide
CID 143782893
methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
CID 58896691
2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
CID 25225113

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide?
The IUPAC name of (2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide (CID 42600626) is (2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide.
What is the SMILES notation for (2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide?
The canonical SMILES for (2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide is C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)[C@H](CCCCCC(N)=O)NC(=O)C4CCCCN4C)cc23)c1.
What is the InChIKey of (2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide?
The InChIKey is SDQUAQWQAFOCOX-BXXZMZEQSA-N. The full InChI is InChI=1S/C32H39N7O4/c1-4-21-11-10-12-22(17-21)36-30-23-18-26(28(43-3)19-25(23)34-20-35-30)38-31(41)24(13-6-5-7-15-29(33)40)37-32(42)27-14-8-9-16-39(27)2/h1,10-12,17-20,24,27H,5-9,13-16H2,2-3H3,(H2,33,40)(H,37,42)(H,38,41)(H,34,35,36)/t24-,27?/m0/s1.
What are the key properties of (2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide?
(2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide has a molecular weight of 585.71 g/mol, XLogP of 3.71, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide is sourced from PubChem (CID 42600626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).