1-[6-[[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]methyl]-3-pyridinyl]cyclopentane-1-carbonitrile

C28H25ClFN5O — CID 158879369

IUPAC1-[6-[[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]methyl]-3-pyridinyl]cyclopentane-1-carbonitrile
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1Cc1ccc(C2(C#N)CCCC2)cn1
InChIInChI=1S/C28H25ClFN5O/c1-2-36-26-14-25-22(27(34-17-33-25)35-21-7-8-24(30)23(29)13-21)12-18(26)11-20-6-5-19(15-32-20)28(16-31)9-3-4-10-28/h5-8,12-15,17H,2-4,9-11H2,1H3,(H,33,34,35)
InChIKeyJCVOPORQIMLJPA-UHFFFAOYSA-N
MW501.99 g/mol
LogP6.89
Rot. Bonds7

About 1-[6-[[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]methyl]-3-pyridinyl]cyclopentane-1-carbonitrile

1-[6-[[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]methyl]-3-pyridinyl]cyclopentane-1-carbonitrile (PubChem CID 158879369) has the molecular formula C28H25ClFN5O and a molecular weight of 501.99 g/mol. Its IUPAC name is 1-[6-[[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]methyl]-3-pyridinyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[6-[[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]methyl]-3-pyridinyl]cyclopentane-1-carbonitrile
PubChem CID158879369
Molecular FormulaC28H25ClFN5O
Molecular Weight501.99 g/mol
Exact Mass501.17
IUPAC Name1-[6-[[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]methyl]-3-pyridinyl]cyclopentane-1-carbonitrile
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1Cc1ccc(C2(C#N)CCCC2)cn1
InChIInChI=1S/C28H25ClFN5O/c1-2-36-26-14-25-22(27(34-17-33-25)35-21-7-8-24(30)23(29)13-21)12-18(26)11-20-6-5-19(15-32-20)28(16-31)9-3-4-10-28/h5-8,12-15,17H,2-4,9-11H2,1H3,(H,33,34,35)
InChIKeyJCVOPORQIMLJPA-UHFFFAOYSA-N
XLogP6.89
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.99
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]methyl]-3-pyridinyl]cyclopentane-1-carbonitrile with MolForge

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-[3-(1-methylcyclopentyl)-2-pyridinyl]quinazoline-4,6-diamine
CID 159034317
1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
CID 159362199
2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 158458918
N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine
CID 58998362
2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid
CID 159257725
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3-chloro-4-fluorophenyl)-6-(ethoxymethoxy)-7-methoxyquinazolin-4-amine
CID 150119813
N-(3-chloro-4-fluorophenyl)-6-[2-(dimethylamino)ethyl]-7-methoxyquinazolin-4-amine
CID 54366101
(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-fluoropent-3-en-2-one
CID 161091770
4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide
CID 123285497
1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
CID 159161370

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]methyl]-3-pyridinyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[6-[[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]methyl]-3-pyridinyl]cyclopentane-1-carbonitrile (CID 158879369) is 1-[6-[[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]methyl]-3-pyridinyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[6-[[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]methyl]-3-pyridinyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[6-[[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]methyl]-3-pyridinyl]cyclopentane-1-carbonitrile is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1Cc1ccc(C2(C#N)CCCC2)cn1.
What is the InChIKey of 1-[6-[[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]methyl]-3-pyridinyl]cyclopentane-1-carbonitrile?
The InChIKey is JCVOPORQIMLJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O/c1-2-36-26-14-25-22(27(34-17-33-25)35-21-7-8-24(30)23(29)13-21)12-18(26)11-20-6-5-19(15-32-20)28(16-31)9-3-4-10-28/h5-8,12-15,17H,2-4,9-11H2,1H3,(H,33,34,35).
What are the key properties of 1-[6-[[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]methyl]-3-pyridinyl]cyclopentane-1-carbonitrile?
1-[6-[[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]methyl]-3-pyridinyl]cyclopentane-1-carbonitrile has a molecular weight of 501.99 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]methyl]-3-pyridinyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 158879369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).