4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylcyclohexan-1-amine

C31H37N5O — CID 91146354

IUPAC4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylcyclohexan-1-amine
SMILESC=C(OCC)c1c(C2CCC(NC)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1C(C)C
InChIInChI=1S/C31H37N5O/c1-6-37-21(4)28-29(23-12-15-25(32-5)16-13-23)35-31-26(19-34-36(31)30(28)20(2)3)24-14-17-27(33-18-24)22-10-8-7-9-11-22/h7-11,14,17-20,23,25,32H,4,6,12-13,15-16H2,1-3,5H3
InChIKeyHFYHTWKQVYRTFN-UHFFFAOYSA-N
MW495.67 g/mol
LogP6.83
Rot. Bonds8

About 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylcyclohexan-1-amine

4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylcyclohexan-1-amine (PubChem CID 91146354) has the molecular formula C31H37N5O and a molecular weight of 495.67 g/mol. Its IUPAC name is 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylcyclohexan-1-amine
PubChem CID91146354
Molecular FormulaC31H37N5O
Molecular Weight495.67 g/mol
Exact Mass495.30
IUPAC Name4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylcyclohexan-1-amine
SMILESC=C(OCC)c1c(C2CCC(NC)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1C(C)C
InChIInChI=1S/C31H37N5O/c1-6-37-21(4)28-29(23-12-15-25(32-5)16-13-23)35-31-26(19-34-36(31)30(28)20(2)3)24-14-17-27(33-18-24)22-10-8-7-9-11-22/h7-11,14,17-20,23,25,32H,4,6,12-13,15-16H2,1-3,5H3
InChIKeyHFYHTWKQVYRTFN-UHFFFAOYSA-N
XLogP6.83
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylcyclohexan-1-amine?
The IUPAC name of 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylcyclohexan-1-amine (CID 91146354) is 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylcyclohexan-1-amine.
What is the SMILES notation for 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylcyclohexan-1-amine?
The canonical SMILES for 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylcyclohexan-1-amine is C=C(OCC)c1c(C2CCC(NC)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1C(C)C.
What is the InChIKey of 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylcyclohexan-1-amine?
The InChIKey is HFYHTWKQVYRTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O/c1-6-37-21(4)28-29(23-12-15-25(32-5)16-13-23)35-31-26(19-34-36(31)30(28)20(2)3)24-14-17-27(33-18-24)22-10-8-7-9-11-22/h7-11,14,17-20,23,25,32H,4,6,12-13,15-16H2,1-3,5H3.
What are the key properties of 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylcyclohexan-1-amine?
4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylcyclohexan-1-amine has a molecular weight of 495.67 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 91146354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).