N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide

C30H33N5O3 — CID 118452798

IUPACN-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCC(O)CC4)cc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C30H33N5O3/c1-19-15-21(9-14-25(19)30(37)33-22-10-11-22)26-18-32-35-27(31-17-20-7-12-23(36)13-8-20)16-28(34-29(26)35)38-24-5-3-2-4-6-24/h2-6,9,14-16,18,20,22-23,31,36H,7-8,10-13,17H2,1H3,(H,33,37)
InChIKeyLGPCXRUASSCCIP-UHFFFAOYSA-N
MW511.63 g/mol
LogP5.35
Rot. Bonds8

About N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide (PubChem CID 118452798) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
PubChem CID118452798
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC NameN-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCC(O)CC4)cc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C30H33N5O3/c1-19-15-21(9-14-25(19)30(37)33-22-10-11-22)26-18-32-35-27(31-17-20-7-12-23(36)13-8-20)16-28(34-29(26)35)38-24-5-3-2-4-6-24/h2-6,9,14-16,18,20,22-23,31,36H,7-8,10-13,17H2,1H3,(H,33,37)
InChIKeyLGPCXRUASSCCIP-UHFFFAOYSA-N
XLogP5.35
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-4-[7-(cyclopropylmethylamino)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176188
2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-N-propylbenzamide
CID 137395800
N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 118458796
N-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 118452801
N-cyclopropyl-4-[7-(cyclopropylmethylamino)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176127
N-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176217
4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176199
N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-(oxetan-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 90176149
4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 137396249
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
4-[5-amino-7-(2-methoxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 137396527

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide (CID 118452798) is N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnn3c(NCC4CCC(O)CC4)cc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
The InChIKey is LGPCXRUASSCCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-19-15-21(9-14-25(19)30(37)33-22-10-11-22)26-18-32-35-27(31-17-20-7-12-23(36)13-8-20)16-28(34-29(26)35)38-24-5-3-2-4-6-24/h2-6,9,14-16,18,20,22-23,31,36H,7-8,10-13,17H2,1H3,(H,33,37).
What are the key properties of N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide has a molecular weight of 511.63 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[7-[(4-hydroxycyclohexyl)methylamino]-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 118452798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).