4-chloro-N-[(2S)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]pyridine-2-carboxamide

C20H25ClN6O2 — CID 37345713

IUPAC4-chloro-N-[(2S)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]pyridine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc(Cl)ccn1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H25ClN6O2/c1-14(2)12-17(25-18(28)16-13-15(21)4-7-22-16)19(29)26-8-10-27(11-9-26)20-23-5-3-6-24-20/h3-7,13-14,17H,8-12H2,1-2H3,(H,25,28)/t17-/m0/s1
InChIKeyMZVXORVBGJBZCH-KRWDZBQOSA-N
MW416.91 g/mol
LogP2.02
Rot. Bonds6

About 4-chloro-N-[(2S)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]pyridine-2-carboxamide

4-chloro-N-[(2S)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]pyridine-2-carboxamide (PubChem CID 37345713) has the molecular formula C20H25ClN6O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]pyridine-2-carboxamide
PubChem CID37345713
Molecular FormulaC20H25ClN6O2
Molecular Weight416.91 g/mol
Exact Mass416.17
IUPAC Name4-chloro-N-[(2S)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]pyridine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc(Cl)ccn1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H25ClN6O2/c1-14(2)12-17(25-18(28)16-13-15(21)4-7-22-16)19(29)26-8-10-27(11-9-26)20-23-5-3-6-24-20/h3-7,13-14,17H,8-12H2,1-2H3,(H,25,28)/t17-/m0/s1
InChIKeyMZVXORVBGJBZCH-KRWDZBQOSA-N
XLogP2.02
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate
CID 57169179
N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 9146696
N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 5096107
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 35807041
4-chloro-N-[(2R)-4-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]-1-oxopentan-2-yl]benzamide
CID 9152960
2,4-dichloro-N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 112800513
4-chloro-N-[4-methyl-1-oxo-1-[(1-pyrimidin-2-ylpiperidin-3-yl)amino]pentan-2-yl]benzamide
CID 55857815
N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-2-pyridin-4-ylacetamide
CID 6724757
4-chloro-N-[(2R)-4-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 9254267
2,3,4,5,6-pentafluoro-N-[(2S)-3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 6724410
(2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 42561175
(2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 40599258

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]pyridine-2-carboxamide?
The IUPAC name of 4-chloro-N-[(2S)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]pyridine-2-carboxamide (CID 37345713) is 4-chloro-N-[(2S)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(2S)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(2S)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]pyridine-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc(Cl)ccn1)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-chloro-N-[(2S)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]pyridine-2-carboxamide?
The InChIKey is MZVXORVBGJBZCH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25ClN6O2/c1-14(2)12-17(25-18(28)16-13-15(21)4-7-22-16)19(29)26-8-10-27(11-9-26)20-23-5-3-6-24-20/h3-7,13-14,17H,8-12H2,1-2H3,(H,25,28)/t17-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]pyridine-2-carboxamide?
4-chloro-N-[(2S)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]pyridine-2-carboxamide has a molecular weight of 416.91 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 37345713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).