4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide

C28H25N9O — CID 175409493

About 4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide

4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide (PubChem CID 175409493) has the molecular formula C28H25N9O and a molecular weight of 503.57 g/mol. Its IUPAC name is 4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide
• PubChem CID: 175409493
• Molecular Formula: C28H25N9O
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.22
• IUPAC Name: 4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide
• SMILES: CC=CN1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C#N)ccn4)cc3C#N)n3c(N)nccc23)C1
• InChI: InChI=1S/C28H25N9O/c1-2-11-36-12-3-4-20(17-36)25-23-8-10-33-28(31)37(23)26(35-25)22-6-5-19(14-21(22)16-30)27(38)34-24-13-18(15-29)7-9-32-24/h2,5-11,13-14,20H,3-4,12,17H2,1H3,(H2,31,33)(H,32,34,38)
• InChIKey: TWUURDJJDYNFPG-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 149.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide?

The IUPAC name of 4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide (CID 175409493) is 4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide?

The canonical SMILES for 4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide is CC=CN1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C#N)ccn4)cc3C#N)n3c(N)nccc23)C1.

What is the InChIKey of 4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide?

The InChIKey is TWUURDJJDYNFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9O/c1-2-11-36-12-3-4-20(17-36)25-23-8-10-33-28(31)37(23)26(35-25)22-6-5-19(14-21(22)16-30)27(38)34-24-13-18(15-29)7-9-32-24/h2,5-11,13-14,20H,3-4,12,17H2,1H3,(H2,31,33)(H,32,34,38).

What are the key properties of 4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide?

4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide has a molecular weight of 503.57 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-1-(1-prop-1-enylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-3-cyano-N-(4-cyano-2-pyridinyl)benzamide is sourced from PubChem (CID 175409493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).