1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide

C21H22ClFN6O2 — CID 59807423

IUPAC1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCNCC1C(N)=O
InChIInChI=1S/C21H22ClFN6O2/c1-31-18-8-16-13(7-12(18)10-29-6-5-25-9-17(29)20(24)30)21(27-11-26-16)28-15-4-2-3-14(22)19(15)23/h2-4,7-8,11,17,25H,5-6,9-10H2,1H3,(H2,24,30)(H,26,27,28)
InChIKeySLEUCXRSJUYVIB-UHFFFAOYSA-N
MW444.90 g/mol
LogP2.43
Rot. Bonds6

About 1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide

1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide (PubChem CID 59807423) has the molecular formula C21H22ClFN6O2 and a molecular weight of 444.90 g/mol. Its IUPAC name is 1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide
PubChem CID59807423
Molecular FormulaC21H22ClFN6O2
Molecular Weight444.90 g/mol
Exact Mass444.15
IUPAC Name1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCNCC1C(N)=O
InChIInChI=1S/C21H22ClFN6O2/c1-31-18-8-16-13(7-12(18)10-29-6-5-25-9-17(29)20(24)30)21(27-11-26-16)28-15-4-2-3-14(22)19(15)23/h2-4,7-8,11,17,25H,5-6,9-10H2,1H3,(H2,24,30)(H,26,27,28)
InChIKeySLEUCXRSJUYVIB-UHFFFAOYSA-N
XLogP2.43
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide
CID 87879047
tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate
CID 69323886
2-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]acetamide
CID 69047706
3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide
CID 69283793
3-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]propanamide
CID 69048732
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-1-(cyclopropylmethyl)piperidine-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-4-carboxamide
CID 160909883
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;(2S)-1-cyclohexylpiperidine-2-carboxamide
CID 143731447
1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]cyclopent-3-ene-1-carboxamide
CID 11597705
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(3R)-1-methylpyrrolidin-3-yl]methyl]quinazolin-4-amine
CID 70870422
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(pyrrolidin-3-ylmethoxy)quinazolin-4-amine
CID 68519315

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide?
The IUPAC name of 1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide (CID 59807423) is 1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide.
What is the SMILES notation for 1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide?
The canonical SMILES for 1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCNCC1C(N)=O.
What is the InChIKey of 1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide?
The InChIKey is SLEUCXRSJUYVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O2/c1-31-18-8-16-13(7-12(18)10-29-6-5-25-9-17(29)20(24)30)21(27-11-26-16)28-15-4-2-3-14(22)19(15)23/h2-4,7-8,11,17,25H,5-6,9-10H2,1H3,(H2,24,30)(H,26,27,28).
What are the key properties of 1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide?
1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide has a molecular weight of 444.90 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 59807423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).