4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide

C22H22ClFN6O2 — CID 21101669

IUPAC4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide
SMILESNc1cc(N2CCN(C(=O)NCC(=O)Nc3ccc(F)cc3)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C22H22ClFN6O2/c23-14-1-6-17-18(11-14)28-20(25)12-19(17)29-7-9-30(10-8-29)22(32)26-13-21(31)27-16-4-2-15(24)3-5-16/h1-6,11-12H,7-10,13H2,(H2,25,28)(H,26,32)(H,27,31)
InChIKeyCNMCICKWQAEONS-UHFFFAOYSA-N
MW456.91 g/mol
LogP3.08
Rot. Bonds4

About 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide

4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide (PubChem CID 21101669) has the molecular formula C22H22ClFN6O2 and a molecular weight of 456.91 g/mol. Its IUPAC name is 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide
PubChem CID21101669
Molecular FormulaC22H22ClFN6O2
Molecular Weight456.91 g/mol
Exact Mass456.15
IUPAC Name4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide
SMILESNc1cc(N2CCN(C(=O)NCC(=O)Nc3ccc(F)cc3)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C22H22ClFN6O2/c23-14-1-6-17-18(11-14)28-20(25)12-19(17)29-7-9-30(10-8-29)22(32)26-13-21(31)27-16-4-2-15(24)3-5-16/h1-6,11-12H,7-10,13H2,(H2,25,28)(H,26,32)(H,27,31)
InChIKeyCNMCICKWQAEONS-UHFFFAOYSA-N
XLogP3.08
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 21101777
4-(3-amino-7-chloro-2-cyclopropylquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 174476195
4-[7-chloro-2-[(4-methylphenyl)carbamoylamino]quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 21101709
N-[2-(4-acetamidoanilino)-2-oxoethyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 56762711
(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-3-(2,2,2-trifluoroethyl)azepane-1-carboxylic acid
CID 91454739
(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-N-phenylazepane-1-carboxamide
CID 10007346
4-(2-amino-7-chloroquinolin-4-yl)-N-(1,1,5-trioxo-1,4-thiazepan-6-yl)piperazine-1-carboxamide
CID 58864173
4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-sulfanylideneazepan-3-yl]piperazine-1-carboxamide
CID 58864157
4-(2-amino-7-chloroquinolin-4-yl)-N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]piperazine-1-carboxamide
CID 58864186
4-(3-chlorophenyl)-N-[2-(4-hydroxyanilino)-2-oxoethyl]piperazine-1-carboxamide
CID 56761744
(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-N-methyl-2-oxoazepane-1-carboxamide
CID 10480006
4-(2-amino-7-chloroquinolin-4-yl)-N-[3-(methylcarbamoyl)cyclohexyl]piperazine-1-carboxamide
CID 21101675

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide (CID 21101669) is 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide is Nc1cc(N2CCN(C(=O)NCC(=O)Nc3ccc(F)cc3)CC2)c2ccc(Cl)cc2n1.
What is the InChIKey of 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide?
The InChIKey is CNMCICKWQAEONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O2/c23-14-1-6-17-18(11-14)28-20(25)12-19(17)29-7-9-30(10-8-29)22(32)26-13-21(31)27-16-4-2-15(24)3-5-16/h1-6,11-12H,7-10,13H2,(H2,25,28)(H,26,32)(H,27,31).
What are the key properties of 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide?
4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide has a molecular weight of 456.91 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-7-chloroquinolin-4-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxamide is sourced from PubChem (CID 21101669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).