4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide

C30H40N6O — CID 137396249

IUPAC4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCCCC4)cc(N(C)C4CCCC4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C30H40N6O/c1-20-16-22(12-15-25(20)30(37)33-23-13-14-23)26-19-32-36-27(31-18-21-8-4-3-5-9-21)17-28(34-29(26)36)35(2)24-10-6-7-11-24/h12,15-17,19,21,23-24,31H,3-11,13-14,18H2,1-2H3,(H,33,37)
InChIKeyUDTACZHAPNTEFM-UHFFFAOYSA-N
MW500.69 g/mol
LogP5.97
Rot. Bonds8

About 4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide

4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 137396249) has the molecular formula C30H40N6O and a molecular weight of 500.69 g/mol. Its IUPAC name is 4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

Compound Name4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
PubChem CID137396249
Molecular FormulaC30H40N6O
Molecular Weight500.69 g/mol
Exact Mass500.33
IUPAC Name4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCCCC4)cc(N(C)C4CCCC4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C30H40N6O/c1-20-16-22(12-15-25(20)30(37)33-23-13-14-23)26-19-32-36-27(31-18-21-8-4-3-5-9-21)17-28(34-29(26)36)35(2)24-10-6-7-11-24/h12,15-17,19,21,23-24,31H,3-11,13-14,18H2,1-2H3,(H,33,37)
InChIKeyUDTACZHAPNTEFM-UHFFFAOYSA-N
XLogP5.97
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-4-[7-(cyclopropylmethylamino)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176188
4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176199
N-cyclopropyl-4-[7-(cyclopropylmethylamino)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176127
4-[5-[[(1S)-1-cyclopentyl-2-hydroxyethyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176173
N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-(oxetan-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 90176149
N-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176150
4-[5-(cyclopentylamino)-7-[[(2S)-oxolan-2-yl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176092
N-cyclopropyl-4-[5-(2-hydroxypropylamino)-7-(oxolan-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 137395807
N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 118452798
N-cyclopropyl-4-[5-[[(2S)-1-hydroxybutan-2-yl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 118458675
4-[5-amino-7-(2-methoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 137396527
4-[7-amino-5-(cyclopentylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 134569942

Frequently Asked Questions

What is the IUPAC name of 4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The IUPAC name of 4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide (CID 137396249) is 4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide.
What is the SMILES notation for 4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The canonical SMILES for 4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide is Cc1cc(-c2cnn3c(NCC4CCCCC4)cc(N(C)C4CCCC4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The InChIKey is UDTACZHAPNTEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O/c1-20-16-22(12-15-25(20)30(37)33-23-13-14-23)26-19-32-36-27(31-18-21-8-4-3-5-9-21)17-28(34-29(26)36)35(2)24-10-6-7-11-24/h12,15-17,19,21,23-24,31H,3-11,13-14,18H2,1-2H3,(H,33,37).
What are the key properties of 4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?
4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 500.69 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 137396249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).