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

C28H31ClN8O2 — CID 135356958

IUPAC5-[5-(4-acetylpiperazin-1-yl)-2-methyl-7-[(2-methyl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-chloro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2c(C)nn3c(NCc4ccnc(C)c4)cc(N4CCN(C(C)=O)CC4)nc23)ccc1Cl
InChIInChI=1S/C28H31ClN8O2/c1-17-13-20(7-8-31-17)16-32-24-15-25(36-11-9-35(10-12-36)19(3)38)33-27-26(18(2)34-37(24)27)21-5-6-23(29)22(14-21)28(39)30-4/h5-8,13-15,32H,9-12,16H2,1-4H3,(H,30,39)
InChIKeyNDBWIPQYBHVMDQ-UHFFFAOYSA-N
MW547.06 g/mol
LogP3.70
Rot. Bonds6

About 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

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 (PubChem CID 135356958) has the molecular formula C28H31ClN8O2 and a molecular weight of 547.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[5-(4-acetylpiperazin-1-yl)-2-methyl-7-[(2-methyl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-chloro-N-methylbenzamide
PubChem CID135356958
Molecular FormulaC28H31ClN8O2
Molecular Weight547.06 g/mol
Exact Mass546.23
IUPAC Name5-[5-(4-acetylpiperazin-1-yl)-2-methyl-7-[(2-methyl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-chloro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2c(C)nn3c(NCc4ccnc(C)c4)cc(N4CCN(C(C)=O)CC4)nc23)ccc1Cl
InChIInChI=1S/C28H31ClN8O2/c1-17-13-20(7-8-31-17)16-32-24-15-25(36-11-9-35(10-12-36)19(3)38)33-27-26(18(2)34-37(24)27)21-5-6-23(29)22(14-21)28(39)30-4/h5-8,13-15,32H,9-12,16H2,1-4H3,(H,30,39)
InChIKeyNDBWIPQYBHVMDQ-UHFFFAOYSA-N
XLogP3.70
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.06
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

[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
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
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
ethyl 4-[3-(4-methoxy-3-methylsulfonylphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
CID 135356747
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
2,4-dichloro-5-fluoro-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzamide
CID 55742565
[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
1-[4-[3-(4-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 16674762
3-chloro-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]pyridine-2-carboxamide
CID 122134483
4-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboxamide
CID 155944201
2-chloro-5-[5-(1-hydroxyethyl)-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(3-hydroxypropyl)-3-methylbenzamide
CID 139331699
1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide
CID 78880112

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1cc(-c2c(C)nn3c(NCc4ccnc(C)c4)cc(N4CCN(C(C)=O)CC4)nc23)ccc1Cl.
What is the InChIKey of 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?
The InChIKey is NDBWIPQYBHVMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN8O2/c1-17-13-20(7-8-31-17)16-32-24-15-25(36-11-9-35(10-12-36)19(3)38)33-27-26(18(2)34-37(24)27)21-5-6-23(29)22(14-21)28(39)30-4/h5-8,13-15,32H,9-12,16H2,1-4H3,(H,30,39).
What are the key properties of 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?
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 has a molecular weight of 547.06 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135356958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).