4-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpent-4-en-2-ol

C26H30BrN7O — CID 70214134

IUPAC4-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpent-4-en-2-ol
SMILESC=C(CC(C)(C)O)N1CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C26H30BrN7O/c1-17(13-26(2,3)35)32-11-9-18(10-12-32)23-22(27)24(28)34-25(31-23)21(15-30-34)19-14-29-33(16-19)20-7-5-4-6-8-20/h4-8,14-16,18,35H,1,9-13,28H2,2-3H3
InChIKeyRAJBFISSSRAPEY-UHFFFAOYSA-N
MW536.48 g/mol
LogP4.78
Rot. Bonds6

About 4-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpent-4-en-2-ol

4-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpent-4-en-2-ol (PubChem CID 70214134) has the molecular formula C26H30BrN7O and a molecular weight of 536.48 g/mol. Its IUPAC name is 4-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpent-4-en-2-ol.

Molecular Properties

Compound Name4-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpent-4-en-2-ol
PubChem CID70214134
Molecular FormulaC26H30BrN7O
Molecular Weight536.48 g/mol
Exact Mass535.17
IUPAC Name4-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpent-4-en-2-ol
SMILESC=C(CC(C)(C)O)N1CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C26H30BrN7O/c1-17(13-26(2,3)35)32-11-9-18(10-12-32)23-22(27)24(28)34-25(31-23)21(15-30-34)19-14-29-33(16-19)20-7-5-4-6-8-20/h4-8,14-16,18,35H,1,9-13,28H2,2-3H3
InChIKeyRAJBFISSSRAPEY-UHFFFAOYSA-N
XLogP4.78
TPSA97.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.48
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpent-4-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpent-4-en-2-ol?
The IUPAC name of 4-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpent-4-en-2-ol (CID 70214134) is 4-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpent-4-en-2-ol.
What is the SMILES notation for 4-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpent-4-en-2-ol?
The canonical SMILES for 4-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpent-4-en-2-ol is C=C(CC(C)(C)O)N1CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 4-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpent-4-en-2-ol?
The InChIKey is RAJBFISSSRAPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN7O/c1-17(13-26(2,3)35)32-11-9-18(10-12-32)23-22(27)24(28)34-25(31-23)21(15-30-34)19-14-29-33(16-19)20-7-5-4-6-8-20/h4-8,14-16,18,35H,1,9-13,28H2,2-3H3.
What are the key properties of 4-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpent-4-en-2-ol?
4-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpent-4-en-2-ol has a molecular weight of 536.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpent-4-en-2-ol is sourced from PubChem (CID 70214134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).