4-[5-(cyclopentylamino)-7-[(3-hydroxy-3-methylcyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide

C28H36N6O2 — CID 90176105

IUPAC4-[5-(cyclopentylamino)-7-[(3-hydroxy-3-methylcyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CC(C)(O)C4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H36N6O2/c1-17-11-19(7-10-22(17)27(35)32-21-8-9-21)23-16-30-34-25(29-15-18-13-28(2,36)14-18)12-24(33-26(23)34)31-20-5-3-4-6-20/h7,10-12,16,18,20-21,29,36H,3-6,8-9,13-15H2,1-2H3,(H,31,33)(H,32,35)
InChIKeyBXZODUUCJBMAQB-UHFFFAOYSA-N
MW488.64 g/mol
LogP4.52
Rot. Bonds8

About 4-[5-(cyclopentylamino)-7-[(3-hydroxy-3-methylcyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide

4-[5-(cyclopentylamino)-7-[(3-hydroxy-3-methylcyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 90176105) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 4-[5-(cyclopentylamino)-7-[(3-hydroxy-3-methylcyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

Compound Name4-[5-(cyclopentylamino)-7-[(3-hydroxy-3-methylcyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
PubChem CID90176105
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name4-[5-(cyclopentylamino)-7-[(3-hydroxy-3-methylcyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CC(C)(O)C4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H36N6O2/c1-17-11-19(7-10-22(17)27(35)32-21-8-9-21)23-16-30-34-25(29-15-18-13-28(2,36)14-18)12-24(33-26(23)34)31-20-5-3-4-6-20/h7,10-12,16,18,20-21,29,36H,3-6,8-9,13-15H2,1-2H3,(H,31,33)(H,32,35)
InChIKeyBXZODUUCJBMAQB-UHFFFAOYSA-N
XLogP4.52
TPSA103.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopentylamino)-7-[(3-hydroxy-3-methylcyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The IUPAC name of 4-[5-(cyclopentylamino)-7-[(3-hydroxy-3-methylcyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide (CID 90176105) is 4-[5-(cyclopentylamino)-7-[(3-hydroxy-3-methylcyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide.
What is the SMILES notation for 4-[5-(cyclopentylamino)-7-[(3-hydroxy-3-methylcyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The canonical SMILES for 4-[5-(cyclopentylamino)-7-[(3-hydroxy-3-methylcyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide is Cc1cc(-c2cnn3c(NCC4CC(C)(O)C4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[5-(cyclopentylamino)-7-[(3-hydroxy-3-methylcyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?
The InChIKey is BXZODUUCJBMAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-17-11-19(7-10-22(17)27(35)32-21-8-9-21)23-16-30-34-25(29-15-18-13-28(2,36)14-18)12-24(33-26(23)34)31-20-5-3-4-6-20/h7,10-12,16,18,20-21,29,36H,3-6,8-9,13-15H2,1-2H3,(H,31,33)(H,32,35).
What are the key properties of 4-[5-(cyclopentylamino)-7-[(3-hydroxy-3-methylcyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?
4-[5-(cyclopentylamino)-7-[(3-hydroxy-3-methylcyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 488.64 g/mol, XLogP of 4.52, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopentylamino)-7-[(3-hydroxy-3-methylcyclobutyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 90176105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).