(E)-N-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]-3-(1-methylpyrrol-2-yl)prop-2-enamide

C30H25N7O2 — CID 146663214

IUPAC(E)-N-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]-3-(1-methylpyrrol-2-yl)prop-2-enamide
SMILESCc1cc(Nc2ncnc3ccc(NC(=O)/C=C/c4cccn4C)cc23)ccc1Oc1ccc2nc[nH]c2c1
InChIInChI=1S/C30H25N7O2/c1-19-14-20(6-11-28(19)39-23-8-10-26-27(16-23)33-17-32-26)36-30-24-15-21(5-9-25(24)31-18-34-30)35-29(38)12-7-22-4-3-13-37(22)2/h3-18H,1-2H3,(H,32,33)(H,35,38)(H,31,34,36)/b12-7+
InChIKeyPGHPDPPUBCQWOW-KPKJPENVSA-N
MW515.58 g/mol
LogP6.34
Rot. Bonds7

About (E)-N-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]-3-(1-methylpyrrol-2-yl)prop-2-enamide

(E)-N-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]-3-(1-methylpyrrol-2-yl)prop-2-enamide (PubChem CID 146663214) has the molecular formula C30H25N7O2 and a molecular weight of 515.58 g/mol. Its IUPAC name is (E)-N-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]-3-(1-methylpyrrol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]-3-(1-methylpyrrol-2-yl)prop-2-enamide
PubChem CID146663214
Molecular FormulaC30H25N7O2
Molecular Weight515.58 g/mol
Exact Mass515.21
IUPAC Name(E)-N-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]-3-(1-methylpyrrol-2-yl)prop-2-enamide
SMILESCc1cc(Nc2ncnc3ccc(NC(=O)/C=C/c4cccn4C)cc23)ccc1Oc1ccc2nc[nH]c2c1
InChIInChI=1S/C30H25N7O2/c1-19-14-20(6-11-28(19)39-23-8-10-26-27(16-23)33-17-32-26)36-30-24-15-21(5-9-25(24)31-18-34-30)35-29(38)12-7-22-4-3-13-37(22)2/h3-18H,1-2H3,(H,32,33)(H,35,38)(H,31,34,36)/b12-7+
InChIKeyPGHPDPPUBCQWOW-KPKJPENVSA-N
XLogP6.34
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide
CID 162431941
N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]prop-2-enamide
CID 88975129
N-[4-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyanilino)quinazolin-6-yl]but-2-ynamide
CID 170109098
N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]but-2-ynamide
CID 162431474
(E)-N-[3-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]pyrido[3,2-d]pyrimidin-7-yl]oxypropyl]-N-ethylbut-2-enamide
CID 171095742
1,1,3-trimethyl-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]urea
CID 58140170
N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide
CID 154981126
N-[3-[(E)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]ethenyl]phenyl]prop-2-enamide
CID 176949831
N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-2-propylpentanamide
CID 71196517
6-iodo-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine;hydrochloride
CID 66623307
3-(1-methylcyclopropyl)-N-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]prop-2-ynamide
CID 162431714
4-methoxy-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]butan-2-one
CID 58139894

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]-3-(1-methylpyrrol-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]-3-(1-methylpyrrol-2-yl)prop-2-enamide (CID 146663214) is (E)-N-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]-3-(1-methylpyrrol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]-3-(1-methylpyrrol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]-3-(1-methylpyrrol-2-yl)prop-2-enamide is Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/c4cccn4C)cc23)ccc1Oc1ccc2nc[nH]c2c1.
What is the InChIKey of (E)-N-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]-3-(1-methylpyrrol-2-yl)prop-2-enamide?
The InChIKey is PGHPDPPUBCQWOW-KPKJPENVSA-N. The full InChI is InChI=1S/C30H25N7O2/c1-19-14-20(6-11-28(19)39-23-8-10-26-27(16-23)33-17-32-26)36-30-24-15-21(5-9-25(24)31-18-34-30)35-29(38)12-7-22-4-3-13-37(22)2/h3-18H,1-2H3,(H,32,33)(H,35,38)(H,31,34,36)/b12-7+.
What are the key properties of (E)-N-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]-3-(1-methylpyrrol-2-yl)prop-2-enamide?
(E)-N-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]-3-(1-methylpyrrol-2-yl)prop-2-enamide has a molecular weight of 515.58 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-(3H-benzimidazol-5-yloxy)-3-methylanilino]quinazolin-6-yl]-3-(1-methylpyrrol-2-yl)prop-2-enamide is sourced from PubChem (CID 146663214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).