N-cyclopropyl-4-[5-[[(1S,2R)-2-hydroxycyclohexyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide

C29H38N6O3 — CID 118452843

IUPACN-cyclopropyl-4-[5-[[(1S,2R)-2-hydroxycyclohexyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)cc(N[C@H]4CCCC[C@H]4O)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H38N6O3/c1-18-14-20(6-9-22(18)29(37)32-21-7-8-21)23-17-31-35-27(30-16-19-10-12-38-13-11-19)15-26(34-28(23)35)33-24-4-2-3-5-25(24)36/h6,9,14-15,17,19,21,24-25,30,36H,2-5,7-8,10-13,16H2,1H3,(H,32,37)(H,33,34)/t24-,25+/m0/s1
InChIKeyWESTWZXOPNTZHP-LOSJGSFVSA-N
MW518.66 g/mol
LogP4.15
Rot. Bonds8

About N-cyclopropyl-4-[5-[[(1S,2R)-2-hydroxycyclohexyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[5-[[(1S,2R)-2-hydroxycyclohexyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide (PubChem CID 118452843) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is N-cyclopropyl-4-[5-[[(1S,2R)-2-hydroxycyclohexyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[5-[[(1S,2R)-2-hydroxycyclohexyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
PubChem CID118452843
Molecular FormulaC29H38N6O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC NameN-cyclopropyl-4-[5-[[(1S,2R)-2-hydroxycyclohexyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)cc(N[C@H]4CCCC[C@H]4O)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C29H38N6O3/c1-18-14-20(6-9-22(18)29(37)32-21-7-8-21)23-17-31-35-27(30-16-19-10-12-38-13-11-19)15-26(34-28(23)35)33-24-4-2-3-5-25(24)36/h6,9,14-15,17,19,21,24-25,30,36H,2-5,7-8,10-13,16H2,1H3,(H,32,37)(H,33,34)/t24-,25+/m0/s1
InChIKeyWESTWZXOPNTZHP-LOSJGSFVSA-N
XLogP4.15
TPSA112.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-N-(3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155384028
4-{6-(Cyclohexylamino)-8-[(Tetrahydro-2h-Pyran-4-Ylmethyl)amino]imidazo[1,2-B]pyridazin-3-Yl}-N-Cyclopropylbenzamide
CID 87057562
N-cyclopropyl-4-[2-(3-fluoroanilino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide
CID 127049041
N-cyclopropyl-4-[2-(2-fluoroanilino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide
CID 127052461
N-cyclopropyl-3-fluoro-4-methyl-5-[3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]benzamide
CID 25060362
N-cyclopropyl-4-methyl-3-[3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]benzamide
CID 25061135
1H-Pyrazolo[3,4-b]pyridine-4-carboxaMide, N-[(1,2-dihydro-4,6-diMethyl-2-oxo-3-pyridinyl)Methyl]-1-(1-Methylethyl)-6-[4-(4-MorpholinylMethyl)phenyl]-
CID 60160559
4-[6-(tert-butylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide
CID 66598658
4-[6-(cyclopentylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 66695602
N-cyclopropyl-3-[3-(1-methoxyethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-4-methylbenzamide
CID 70686958
4-(2-(Cyclopentylamino)-4-(((tetrahydro-2H-pyran-4-yl)methyl)amino)pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-cyclopropyl-2-methylbenzamide
CID 75202873
4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-propan-2-ylbenzamide
CID 90176072

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[5-[[(1S,2R)-2-hydroxycyclohexyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[5-[[(1S,2R)-2-hydroxycyclohexyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide (CID 118452843) is N-cyclopropyl-4-[5-[[(1S,2R)-2-hydroxycyclohexyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[5-[[(1S,2R)-2-hydroxycyclohexyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[5-[[(1S,2R)-2-hydroxycyclohexyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnn3c(NCC4CCOCC4)cc(N[C@H]4CCCC[C@H]4O)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[5-[[(1S,2R)-2-hydroxycyclohexyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The InChIKey is WESTWZXOPNTZHP-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-18-14-20(6-9-22(18)29(37)32-21-7-8-21)23-17-31-35-27(30-16-19-10-12-38-13-11-19)15-26(34-28(23)35)33-24-4-2-3-5-25(24)36/h6,9,14-15,17,19,21,24-25,30,36H,2-5,7-8,10-13,16H2,1H3,(H,32,37)(H,33,34)/t24-,25+/m0/s1.
What are the key properties of N-cyclopropyl-4-[5-[[(1S,2R)-2-hydroxycyclohexyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[5-[[(1S,2R)-2-hydroxycyclohexyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide has a molecular weight of 518.66 g/mol, XLogP of 4.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[5-[[(1S,2R)-2-hydroxycyclohexyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 118452843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).