4-[7-amino-3-[6-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-3-pyridinyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

C25H27FN6O2 — CID 90986884

IUPAC4-[7-amino-3-[6-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-3-pyridinyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCc1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4=CN=CC(F)C4C)nc3)cnn2c1N
InChIInChI=1S/C25H27FN6O2/c1-13-18(10-28-12-20(13)26)21-8-7-17(9-29-21)19-11-30-32-23(27)14(2)22(31-24(19)32)15-3-5-16(6-4-15)25(33)34/h7-13,15-16,20H,3-6,27H2,1-2H3,(H,33,34)
InChIKeyAOSGANTTYWKOJG-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.44
Rot. Bonds4

About 4-[7-amino-3-[6-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-3-pyridinyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

4-[7-amino-3-[6-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-3-pyridinyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 90986884) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-[7-amino-3-[6-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-3-pyridinyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-amino-3-[6-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-3-pyridinyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID90986884
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name4-[7-amino-3-[6-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-3-pyridinyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESCc1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4=CN=CC(F)C4C)nc3)cnn2c1N
InChIInChI=1S/C25H27FN6O2/c1-13-18(10-28-12-20(13)26)21-8-7-17(9-29-21)19-11-30-32-23(27)14(2)22(31-24(19)32)15-3-5-16(6-4-15)25(33)34/h7-13,15-16,20H,3-6,27H2,1-2H3,(H,33,34)
InChIKeyAOSGANTTYWKOJG-UHFFFAOYSA-N
XLogP4.44
TPSA118.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-3-[6-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-3-pyridinyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-amino-3-[6-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-3-pyridinyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 90986884) is 4-[7-amino-3-[6-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-3-pyridinyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-amino-3-[6-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-3-pyridinyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-amino-3-[6-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-3-pyridinyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is Cc1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4=CN=CC(F)C4C)nc3)cnn2c1N.
What is the InChIKey of 4-[7-amino-3-[6-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-3-pyridinyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is AOSGANTTYWKOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-13-18(10-28-12-20(13)26)21-8-7-17(9-29-21)19-11-30-32-23(27)14(2)22(31-24(19)32)15-3-5-16(6-4-15)25(33)34/h7-13,15-16,20H,3-6,27H2,1-2H3,(H,33,34).
What are the key properties of 4-[7-amino-3-[6-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-3-pyridinyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[7-amino-3-[6-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-3-pyridinyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 462.53 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-3-[6-(3-fluoro-4-methyl-3,4-dihydropyridin-5-yl)-3-pyridinyl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90986884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).