1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide

C29H33ClN8O2 — CID 135386571

IUPAC1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCC(Nc1cc(=O)n(C)c2ccc(Nc3cc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc12)c1ncccn1
InChIInChI=1S/C29H33ClN8O2/c1-18(28-31-10-5-11-32-28)34-23-16-27(39)37(4)25-7-6-20(14-21(23)25)35-24-15-26(33-17-22(24)30)38-12-8-19(9-13-38)29(40)36(2)3/h5-7,10-11,14-19,34H,8-9,12-13H2,1-4H3,(H,33,35)
InChIKeyMVKCSLZPCZGHOJ-UHFFFAOYSA-N
MW561.09 g/mol
LogP4.60
Rot. Bonds7

About 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide

1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 135386571) has the molecular formula C29H33ClN8O2 and a molecular weight of 561.09 g/mol. Its IUPAC name is 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID135386571
Molecular FormulaC29H33ClN8O2
Molecular Weight561.09 g/mol
Exact Mass560.24
IUPAC Name1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCC(Nc1cc(=O)n(C)c2ccc(Nc3cc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc12)c1ncccn1
InChIInChI=1S/C29H33ClN8O2/c1-18(28-31-10-5-11-32-28)34-23-16-27(39)37(4)25-7-6-20(14-21(23)25)35-24-15-26(33-17-22(24)30)38-12-8-19(9-13-38)29(40)36(2)3/h5-7,10-11,14-19,34H,8-9,12-13H2,1-4H3,(H,33,35)
InChIKeyMVKCSLZPCZGHOJ-UHFFFAOYSA-N
XLogP4.60
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.09
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide with MolForge

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Related Compounds

4-((2-Acrylamidophenyl)amino)-N-(2-chloro-6-methylphenyl)-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide
CID 154573782
2-Chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile
CID 135385343
2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile
CID 135385752
2-Chloranyl-4-[[1-methyl-2-oxidanylidene-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
CID 135385909
N-(trans-4-(3-(2-Chlorophenyl)-7-((3-methyl-4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)cyclohexyl)propionamide
CID 137628688
N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide
CID 138857405
N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
CID 118475668
N-[3-[7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,4-dioxo-3-propan-2-ylpyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 122484734
3-(2-chlorophenyl)-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 137638089
N-[4-[5-methyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
CID 164624240
N-[3-[3-methyl-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341298
DYRKs-IN-2
CID 57524491

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide (CID 135386571) is 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide is CC(Nc1cc(=O)n(C)c2ccc(Nc3cc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc12)c1ncccn1.
What is the InChIKey of 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is MVKCSLZPCZGHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O2/c1-18(28-31-10-5-11-32-28)34-23-16-27(39)37(4)25-7-6-20(14-21(23)25)35-24-15-26(33-17-22(24)30)38-12-8-19(9-13-38)29(40)36(2)3/h5-7,10-11,14-19,34H,8-9,12-13H2,1-4H3,(H,33,35).
What are the key properties of 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide?
1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 561.09 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 135386571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).