4-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-2-phenylbutan-2-ol

C16H17BrN4O — CID 167948226

IUPAC4-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-2-phenylbutan-2-ol
SMILESCC(O)(CCNc1ccn2ncc(Br)c2n1)c1ccccc1
InChIInChI=1S/C16H17BrN4O/c1-16(22,12-5-3-2-4-6-12)8-9-18-14-7-10-21-15(20-14)13(17)11-19-21/h2-7,10-11,22H,8-9H2,1H3,(H,18,20)
InChIKeyLQIXCQKTLVKSRF-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.20
Rot. Bonds5

About 4-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-2-phenylbutan-2-ol

4-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-2-phenylbutan-2-ol (PubChem CID 167948226) has the molecular formula C16H17BrN4O and a molecular weight of 361.24 g/mol. Its IUPAC name is 4-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-2-phenylbutan-2-ol.

Molecular Properties

Compound Name4-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-2-phenylbutan-2-ol
PubChem CID167948226
Molecular FormulaC16H17BrN4O
Molecular Weight361.24 g/mol
Exact Mass360.06
IUPAC Name4-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-2-phenylbutan-2-ol
SMILESCC(O)(CCNc1ccn2ncc(Br)c2n1)c1ccccc1
InChIInChI=1S/C16H17BrN4O/c1-16(22,12-5-3-2-4-6-12)8-9-18-14-7-10-21-15(20-14)13(17)11-19-21/h2-7,10-11,22H,8-9H2,1H3,(H,18,20)
InChIKeyLQIXCQKTLVKSRF-UHFFFAOYSA-N
XLogP3.20
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-2-phenylbutan-2-ol?
The IUPAC name of 4-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-2-phenylbutan-2-ol (CID 167948226) is 4-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-2-phenylbutan-2-ol.
What is the SMILES notation for 4-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-2-phenylbutan-2-ol?
The canonical SMILES for 4-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-2-phenylbutan-2-ol is CC(O)(CCNc1ccn2ncc(Br)c2n1)c1ccccc1.
What is the InChIKey of 4-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-2-phenylbutan-2-ol?
The InChIKey is LQIXCQKTLVKSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O/c1-16(22,12-5-3-2-4-6-12)8-9-18-14-7-10-21-15(20-14)13(17)11-19-21/h2-7,10-11,22H,8-9H2,1H3,(H,18,20).
What are the key properties of 4-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-2-phenylbutan-2-ol?
4-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-2-phenylbutan-2-ol has a molecular weight of 361.24 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-2-phenylbutan-2-ol is sourced from PubChem (CID 167948226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).