6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxamide

C25H22ClFN8O2 — CID 126530982

IUPAC6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxamide
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(N4CCNC(=O)C4)nc3)cc12)c1nc(C(N)=O)ccc1F
InChIInChI=1S/C25H22ClFN8O2/c1-13(22-18(27)3-5-20(34-22)24(28)37)33-23-16-8-14(2-4-19(16)30-11-17(23)26)15-9-31-25(32-10-15)35-7-6-29-21(36)12-35/h2-5,8-11,13H,6-7,12H2,1H3,(H2,28,37)(H,29,36)(H,30,33)
InChIKeyMQAANUFLQJKSSZ-UHFFFAOYSA-N
MW520.96 g/mol
LogP3.09
Rot. Bonds6

About 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxamide

6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxamide (PubChem CID 126530982) has the molecular formula C25H22ClFN8O2 and a molecular weight of 520.96 g/mol. Its IUPAC name is 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound Name6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxamide
PubChem CID126530982
Molecular FormulaC25H22ClFN8O2
Molecular Weight520.96 g/mol
Exact Mass520.15
IUPAC Name6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxamide
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(N4CCNC(=O)C4)nc3)cc12)c1nc(C(N)=O)ccc1F
InChIInChI=1S/C25H22ClFN8O2/c1-13(22-18(27)3-5-20(34-22)24(28)37)33-23-16-8-14(2-4-19(16)30-11-17(23)26)15-9-31-25(32-10-15)35-7-6-29-21(36)12-35/h2-5,8-11,13H,6-7,12H2,1H3,(H2,28,37)(H,29,36)(H,30,33)
InChIKeyMQAANUFLQJKSSZ-UHFFFAOYSA-N
XLogP3.09
TPSA139.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.96
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Thz531
CID 118025540
6,7-dichloro-4-(4-fluoro-3-(4-(quinazolin-2-yl)piperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229944
9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351032
(s)-2-(1-(6-Amino-5-cyanopyrimidin-4-ylamino)ethyl)-n-ethyl-6-fluoro-3-(pyridin-2-yl)quinoline-4-carboxamide
CID 59634709
2-amino-8-fluoro-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide
CID 127025020
2-amino-7-fluoro-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide
CID 127025021
1-methyl-N-[(1R)-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide
CID 71583159
3-(2-aminoquinazolin-6-yl)-1-(4-chloro-3-fluorophenyl)-4-methylpyridin-2(1H)-one
CID 24879242
6-chloro-N-[4-({[8-methyl-2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]nicotinamide
CID 25027105
6,7-dichloro-4-(4-fluoro-3-(4-(pyrimidin-2-yl)piperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46229850
6,7-dichloro-4-(4-fluoro-3-(4-(quinazolin-4-yl)piperazine-1-carbonyl)benzyl)pyrrolo[1,2-a]pyrazin-1(2H)-one
CID 46230428
4-Amino-6-[1-[6-fluoro-4-(piperazine-1-carbonyl)-3-pyridin-2-ylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 49873242

Frequently Asked Questions

What is the IUPAC name of 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxamide (CID 126530982) is 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxamide is CC(Nc1c(Cl)cnc2ccc(-c3cnc(N4CCNC(=O)C4)nc3)cc12)c1nc(C(N)=O)ccc1F.
What is the InChIKey of 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is MQAANUFLQJKSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN8O2/c1-13(22-18(27)3-5-20(34-22)24(28)37)33-23-16-8-14(2-4-19(16)30-11-17(23)26)15-9-31-25(32-10-15)35-7-6-29-21(36)12-35/h2-5,8-11,13H,6-7,12H2,1H3,(H2,28,37)(H,29,36)(H,30,33).
What are the key properties of 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxamide?
6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 520.96 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 126530982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).