[5-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(methylcarbamoyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid

C29H31ClN8O4 — CID 135356534

IUPAC[5-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(methylcarbamoyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid
SMILESCNC(=O)c1cc(-c2c(C)nn3c(N(Cc4ccnc(C)c4)C(=O)O)cc(N4CCN(C(C)=O)CC4)nc23)ccc1Cl
InChIInChI=1S/C29H31ClN8O4/c1-17-13-20(7-8-32-17)16-37(29(41)42)25-15-24(36-11-9-35(10-12-36)19(3)39)33-27-26(18(2)34-38(25)27)21-5-6-23(30)22(14-21)28(40)31-4/h5-8,13-15H,9-12,16H2,1-4H3,(H,31,40)(H,41,42)
InChIKeyXONXGXFFABJYNT-UHFFFAOYSA-N
MW591.07 g/mol
LogP3.77
Rot. Bonds6

About [5-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(methylcarbamoyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid

[5-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(methylcarbamoyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid (PubChem CID 135356534) has the molecular formula C29H31ClN8O4 and a molecular weight of 591.07 g/mol. Its IUPAC name is [5-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(methylcarbamoyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid.

Molecular Properties

Compound Name[5-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(methylcarbamoyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid
PubChem CID135356534
Molecular FormulaC29H31ClN8O4
Molecular Weight591.07 g/mol
Exact Mass590.22
IUPAC Name[5-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(methylcarbamoyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid
SMILESCNC(=O)c1cc(-c2c(C)nn3c(N(Cc4ccnc(C)c4)C(=O)O)cc(N4CCN(C(C)=O)CC4)nc23)ccc1Cl
InChIInChI=1S/C29H31ClN8O4/c1-17-13-20(7-8-32-17)16-37(29(41)42)25-15-24(36-11-9-35(10-12-36)19(3)39)33-27-26(18(2)34-38(25)27)21-5-6-23(30)22(14-21)28(40)31-4/h5-8,13-15H,9-12,16H2,1-4H3,(H,31,40)(H,41,42)
InChIKeyXONXGXFFABJYNT-UHFFFAOYSA-N
XLogP3.77
TPSA136.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.07
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[5-(4-acetylpiperazin-1-yl)-2-methyl-7-[(2-methyl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-chloro-N-methylbenzamide
CID 135356958
tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate
CID 140927969
tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-bromo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate
CID 140927968
[5-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methylsulfonylphenyl)methyl]carbamic acid
CID 135356732
[5-(4-acetylpiperazin-1-yl)-3-bromo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid
CID 135356470
[5-chloro-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 135356461
1-[4-[3-(4-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 16674762
2,4-dichloro-5-fluoro-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzamide
CID 55742565
3-chloro-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]pyridine-2-carboxamide
CID 122134483
2-(4-acetylpiperazin-1-yl)-N-benzyl-N-methylpyridine-4-carboxamide
CID 109169122
1-[4-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 135356612
1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone
CID 16668280

Frequently Asked Questions

What is the IUPAC name of [5-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(methylcarbamoyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid?
The IUPAC name of [5-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(methylcarbamoyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid (CID 135356534) is [5-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(methylcarbamoyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid.
What is the SMILES notation for [5-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(methylcarbamoyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid?
The canonical SMILES for [5-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(methylcarbamoyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid is CNC(=O)c1cc(-c2c(C)nn3c(N(Cc4ccnc(C)c4)C(=O)O)cc(N4CCN(C(C)=O)CC4)nc23)ccc1Cl.
What is the InChIKey of [5-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(methylcarbamoyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid?
The InChIKey is XONXGXFFABJYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN8O4/c1-17-13-20(7-8-32-17)16-37(29(41)42)25-15-24(36-11-9-35(10-12-36)19(3)39)33-27-26(18(2)34-38(25)27)21-5-6-23(30)22(14-21)28(40)31-4/h5-8,13-15H,9-12,16H2,1-4H3,(H,31,40)(H,41,42).
What are the key properties of [5-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(methylcarbamoyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid?
[5-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(methylcarbamoyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid has a molecular weight of 591.07 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(methylcarbamoyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid is sourced from PubChem (CID 135356534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).