N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide

C30H35FN6O2 — CID 137396493

About N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide

N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 137396493) has the molecular formula C30H35FN6O2 and a molecular weight of 530.65 g/mol. Its IUPAC name is N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 137396493
• Molecular Formula: C30H35FN6O2
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.28
• IUPAC Name: N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide
• SMILES: CC1=C(C(=O)NC2CC2)C=CC(c2cnn3c(NCCN4CCCCC4)cc(Oc4cccc(F)c4)nc23)C1
• InChI: InChI=1S/C30H35FN6O2/c1-20-16-21(8-11-25(20)30(38)34-23-9-10-23)26-19-33-37-27(32-12-15-36-13-3-2-4-14-36)18-28(35-29(26)37)39-24-7-5-6-22(31)17-24/h5-8,11,17-19,21,23,32H,2-4,9-10,12-16H2,1H3,(H,34,38)
• InChIKey: LOUGPKWQMJXAFW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 83.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide (CID 137396493) is N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide is CC1=C(C(=O)NC2CC2)C=CC(c2cnn3c(NCCN4CCCCC4)cc(Oc4cccc(F)c4)nc23)C1.

What is the InChIKey of N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide?

The InChIKey is LOUGPKWQMJXAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O2/c1-20-16-21(8-11-25(20)30(38)34-23-9-10-23)26-19-33-37-27(32-12-15-36-13-3-2-4-14-36)18-28(35-29(26)37)39-24-7-5-6-22(31)17-24/h5-8,11,17-19,21,23,32H,2-4,9-10,12-16H2,1H3,(H,34,38).

What are the key properties of N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide?

N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-(2-piperidin-1-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 137396493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).