5-[[(1S,3R)-3-aminocyclohexyl]methyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C17H22BrN7 — CID 53320317

IUPAC5-[[(1S,3R)-3-aminocyclohexyl]methyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1cc(-c2cnn3c(N)c(Br)c(C[C@H]4CCC[C@@H](N)C4)nc23)cn1
InChIInChI=1S/C17H22BrN7/c1-24-9-11(7-21-24)13-8-22-25-16(20)15(18)14(23-17(13)25)6-10-3-2-4-12(19)5-10/h7-10,12H,2-6,19-20H2,1H3/t10-,12+/m0/s1
InChIKeyWFPIRVVONIIHDU-CMPLNLGQSA-N
MW404.32 g/mol
LogP2.53
Rot. Bonds3

About 5-[[(1S,3R)-3-aminocyclohexyl]methyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

5-[[(1S,3R)-3-aminocyclohexyl]methyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 53320317) has the molecular formula C17H22BrN7 and a molecular weight of 404.32 g/mol. Its IUPAC name is 5-[[(1S,3R)-3-aminocyclohexyl]methyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[[(1S,3R)-3-aminocyclohexyl]methyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID53320317
Molecular FormulaC17H22BrN7
Molecular Weight404.32 g/mol
Exact Mass403.11
IUPAC Name5-[[(1S,3R)-3-aminocyclohexyl]methyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1cc(-c2cnn3c(N)c(Br)c(C[C@H]4CCC[C@@H](N)C4)nc23)cn1
InChIInChI=1S/C17H22BrN7/c1-24-9-11(7-21-24)13-8-22-25-16(20)15(18)14(23-17(13)25)6-10-3-2-4-12(19)5-10/h7-10,12H,2-6,19-20H2,1H3/t10-,12+/m0/s1
InChIKeyWFPIRVVONIIHDU-CMPLNLGQSA-N
XLogP2.53
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,3R)-3-aminocyclohexyl]methyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-[[(1S,3R)-3-aminocyclohexyl]methyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 53320317) is 5-[[(1S,3R)-3-aminocyclohexyl]methyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-[[(1S,3R)-3-aminocyclohexyl]methyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-[[(1S,3R)-3-aminocyclohexyl]methyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is Cn1cc(-c2cnn3c(N)c(Br)c(C[C@H]4CCC[C@@H](N)C4)nc23)cn1.
What is the InChIKey of 5-[[(1S,3R)-3-aminocyclohexyl]methyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is WFPIRVVONIIHDU-CMPLNLGQSA-N. The full InChI is InChI=1S/C17H22BrN7/c1-24-9-11(7-21-24)13-8-22-25-16(20)15(18)14(23-17(13)25)6-10-3-2-4-12(19)5-10/h7-10,12H,2-6,19-20H2,1H3/t10-,12+/m0/s1.
What are the key properties of 5-[[(1S,3R)-3-aminocyclohexyl]methyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-[[(1S,3R)-3-aminocyclohexyl]methyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 404.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,3R)-3-aminocyclohexyl]methyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 53320317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).