tert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate

C23H36BrN5O3 — CID 137396476

About tert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate

tert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate (PubChem CID 137396476) has the molecular formula C23H36BrN5O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate
• PubChem CID: 137396476
• Molecular Formula: C23H36BrN5O3
• Molecular Weight: 510.48 g/mol
• Exact Mass: 509.20
• IUPAC Name: tert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate
• SMILES: CCC(Nc1cc(N(CC2CCCCC2)C(=O)OC(C)(C)C)n2ncc(Br)c2n1)C(C)O
• InChI: InChI=1S/C23H36BrN5O3/c1-6-18(15(2)30)26-19-12-20(29-21(27-19)17(24)13-25-29)28(22(31)32-23(3,4)5)14-16-10-8-7-9-11-16/h12-13,15-16,18,30H,6-11,14H2,1-5H3,(H,26,27)
• InChIKey: PSAWZRSKSRJILG-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate?

The IUPAC name of tert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate (CID 137396476) is tert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate.

What is the SMILES notation for tert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate?

The canonical SMILES for tert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate is CCC(Nc1cc(N(CC2CCCCC2)C(=O)OC(C)(C)C)n2ncc(Br)c2n1)C(C)O.

What is the InChIKey of tert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate?

The InChIKey is PSAWZRSKSRJILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36BrN5O3/c1-6-18(15(2)30)26-19-12-20(29-21(27-19)17(24)13-25-29)28(22(31)32-23(3,4)5)14-16-10-8-7-9-11-16/h12-13,15-16,18,30H,6-11,14H2,1-5H3,(H,26,27).

What are the key properties of tert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate?

tert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate has a molecular weight of 510.48 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate is sourced from PubChem (CID 137396476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).