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

C23H36BrN5O3 — CID 137396476

IUPACtert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate
SMILESCCC(Nc1cc(N(CC2CCCCC2)C(=O)OC(C)(C)C)n2ncc(Br)c2n1)C(C)O
InChIInChI=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)
InChIKeyPSAWZRSKSRJILG-UHFFFAOYSA-N
MW510.48 g/mol
LogP5.38
Rot. Bonds7

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 Nametert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate
PubChem CID137396476
Molecular FormulaC23H36BrN5O3
Molecular Weight510.48 g/mol
Exact Mass509.20
IUPAC Nametert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate
SMILESCCC(Nc1cc(N(CC2CCCCC2)C(=O)OC(C)(C)C)n2ncc(Br)c2n1)C(C)O
InChIInChI=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)
InChIKeyPSAWZRSKSRJILG-UHFFFAOYSA-N
XLogP5.38
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).