N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide

C23H23N5O2 — CID 44600598

IUPACN-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)N4CCCCC4)cc23)c1
InChIInChI=1S/C23H23N5O2/c1-3-16-8-7-9-17(12-16)26-22-18-13-20(21(30-2)14-19(18)24-15-25-22)27-23(29)28-10-5-4-6-11-28/h1,7-9,12-15H,4-6,10-11H2,2H3,(H,27,29)(H,24,25,26)
InChIKeyNDNMTNPXKBFDJK-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.38
Rot. Bonds4

About N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide

N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide (PubChem CID 44600598) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide
PubChem CID44600598
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)N4CCCCC4)cc23)c1
InChIInChI=1S/C23H23N5O2/c1-3-16-8-7-9-17(12-16)26-22-18-13-20(21(30-2)14-19(18)24-15-25-22)27-23(29)28-10-5-4-6-11-28/h1,7-9,12-15H,4-6,10-11H2,2H3,(H,27,29)(H,24,25,26)
InChIKeyNDNMTNPXKBFDJK-UHFFFAOYSA-N
XLogP4.38
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
(2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide
CID 42600626
methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
CID 58896691
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid
CID 151576417
tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate
CID 59382772
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide?
The IUPAC name of N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide (CID 44600598) is N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide is C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)N4CCCCC4)cc23)c1.
What is the InChIKey of N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide?
The InChIKey is NDNMTNPXKBFDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-3-16-8-7-9-17(12-16)26-22-18-13-20(21(30-2)14-19(18)24-15-25-22)27-23(29)28-10-5-4-6-11-28/h1,7-9,12-15H,4-6,10-11H2,2H3,(H,27,29)(H,24,25,26).
What are the key properties of N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide?
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide is sourced from PubChem (CID 44600598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).