3-[2-[[[5-[(6,6-dimethylpiperidin-3-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide

C30H37N7O — CID 175980084

IUPAC3-[2-[[[5-[(6,6-dimethylpiperidin-3-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide
SMILESCC(C)c1cnn2c(NCc3ccccc3-c3cccc(C(N)=O)c3)cc(NC3CCC(C)(C)NC3)nc12
InChIInChI=1S/C30H37N7O/c1-19(2)25-18-34-37-27(15-26(36-29(25)37)35-23-12-13-30(3,4)33-17-23)32-16-22-8-5-6-11-24(22)20-9-7-10-21(14-20)28(31)38/h5-11,14-15,18-19,23,32-33H,12-13,16-17H2,1-4H3,(H2,31,38)(H,35,36)
InChIKeyYNKHJTMBOHSUGC-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.17
Rot. Bonds8

About 3-[2-[[[5-[(6,6-dimethylpiperidin-3-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide

3-[2-[[[5-[(6,6-dimethylpiperidin-3-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide (PubChem CID 175980084) has the molecular formula C30H37N7O and a molecular weight of 511.67 g/mol. Its IUPAC name is 3-[2-[[[5-[(6,6-dimethylpiperidin-3-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[[[5-[(6,6-dimethylpiperidin-3-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide
PubChem CID175980084
Molecular FormulaC30H37N7O
Molecular Weight511.67 g/mol
Exact Mass511.31
IUPAC Name3-[2-[[[5-[(6,6-dimethylpiperidin-3-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide
SMILESCC(C)c1cnn2c(NCc3ccccc3-c3cccc(C(N)=O)c3)cc(NC3CCC(C)(C)NC3)nc12
InChIInChI=1S/C30H37N7O/c1-19(2)25-18-34-37-27(15-26(36-29(25)37)35-23-12-13-30(3,4)33-17-23)32-16-22-8-5-6-11-24(22)20-9-7-10-21(14-20)28(31)38/h5-11,14-15,18-19,23,32-33H,12-13,16-17H2,1-4H3,(H2,31,38)(H,35,36)
InChIKeyYNKHJTMBOHSUGC-UHFFFAOYSA-N
XLogP5.17
TPSA109.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[2-[[[5-[(6,6-dimethylpiperidin-3-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide
CID 170599160
N-[3-[[[5-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(2-fluoroprop-2-enoylamino)benzamide
CID 170599227
N-[3-[[[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 170599228
N-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
CID 169187001
1-[1-[2-[[[5-[(4,4-difluorocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]isoquinolin-6-yl]but-3-en-2-one
CID 164999527
5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 177358773
5-N-[(3R)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 177358748
N-[3-[[5-[[(4S)-2,2-dimethylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 170358162
6-[2-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2,2-dimethyl-4H-chromen-3-one
CID 157361367
(3R,4R)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-chloropiperidin-4-ol
CID 118329747
2-chloro-N-[3-[[[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide
CID 170358267
7-N-benzyl-3-propan-2-yl-5-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 123515972

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[5-[(6,6-dimethylpiperidin-3-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide?
The IUPAC name of 3-[2-[[[5-[(6,6-dimethylpiperidin-3-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide (CID 175980084) is 3-[2-[[[5-[(6,6-dimethylpiperidin-3-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 3-[2-[[[5-[(6,6-dimethylpiperidin-3-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 3-[2-[[[5-[(6,6-dimethylpiperidin-3-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide is CC(C)c1cnn2c(NCc3ccccc3-c3cccc(C(N)=O)c3)cc(NC3CCC(C)(C)NC3)nc12.
What is the InChIKey of 3-[2-[[[5-[(6,6-dimethylpiperidin-3-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide?
The InChIKey is YNKHJTMBOHSUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O/c1-19(2)25-18-34-37-27(15-26(36-29(25)37)35-23-12-13-30(3,4)33-17-23)32-16-22-8-5-6-11-24(22)20-9-7-10-21(14-20)28(31)38/h5-11,14-15,18-19,23,32-33H,12-13,16-17H2,1-4H3,(H2,31,38)(H,35,36).
What are the key properties of 3-[2-[[[5-[(6,6-dimethylpiperidin-3-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide?
3-[2-[[[5-[(6,6-dimethylpiperidin-3-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide has a molecular weight of 511.67 g/mol, XLogP of 5.17, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[[5-[(6,6-dimethylpiperidin-3-yl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 175980084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).