(3R)-4-cyclohexyl-1,3-dimethyl-6-[4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]-3H-pyrido[2,3-b]pyrazin-2-one

C29H40N6O2 — CID 90242235

About (3R)-4-cyclohexyl-1,3-dimethyl-6-[4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]-3H-pyrido[2,3-b]pyrazin-2-one

(3R)-4-cyclohexyl-1,3-dimethyl-6-[4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 90242235) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is (3R)-4-cyclohexyl-1,3-dimethyl-6-[4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

• Compound Name: (3R)-4-cyclohexyl-1,3-dimethyl-6-[4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]-3H-pyrido[2,3-b]pyrazin-2-one
• PubChem CID: 90242235
• Molecular Formula: C29H40N6O2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.32
• IUPAC Name: (3R)-4-cyclohexyl-1,3-dimethyl-6-[4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]-3H-pyrido[2,3-b]pyrazin-2-one
• SMILES: CC(C)N1CCN(C(=O)c2ccc(Nc3ccc4c(n3)N(C3CCCCC3)[C@H](C)C(=O)N4C)cc2)CC1
• InChI: InChI=1S/C29H40N6O2/c1-20(2)33-16-18-34(19-17-33)29(37)22-10-12-23(13-11-22)30-26-15-14-25-27(31-26)35(21(3)28(36)32(25)4)24-8-6-5-7-9-24/h10-15,20-21,24H,5-9,16-19H2,1-4H3,(H,30,31)/t21-/m1/s1
• InChIKey: JVVDOPNFVDZDNP-OAQYLSRUSA-N
• XLogP: 4.50
• TPSA: 72.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-4-cyclohexyl-1,3-dimethyl-6-[4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]-3H-pyrido[2,3-b]pyrazin-2-one?

The IUPAC name of (3R)-4-cyclohexyl-1,3-dimethyl-6-[4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]-3H-pyrido[2,3-b]pyrazin-2-one (CID 90242235) is (3R)-4-cyclohexyl-1,3-dimethyl-6-[4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]-3H-pyrido[2,3-b]pyrazin-2-one.

What is the SMILES notation for (3R)-4-cyclohexyl-1,3-dimethyl-6-[4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]-3H-pyrido[2,3-b]pyrazin-2-one?

The canonical SMILES for (3R)-4-cyclohexyl-1,3-dimethyl-6-[4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]-3H-pyrido[2,3-b]pyrazin-2-one is CC(C)N1CCN(C(=O)c2ccc(Nc3ccc4c(n3)N(C3CCCCC3)[C@H](C)C(=O)N4C)cc2)CC1.

What is the InChIKey of (3R)-4-cyclohexyl-1,3-dimethyl-6-[4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]-3H-pyrido[2,3-b]pyrazin-2-one?

The InChIKey is JVVDOPNFVDZDNP-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H40N6O2/c1-20(2)33-16-18-34(19-17-33)29(37)22-10-12-23(13-11-22)30-26-15-14-25-27(31-26)35(21(3)28(36)32(25)4)24-8-6-5-7-9-24/h10-15,20-21,24H,5-9,16-19H2,1-4H3,(H,30,31)/t21-/m1/s1.

What are the key properties of (3R)-4-cyclohexyl-1,3-dimethyl-6-[4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]-3H-pyrido[2,3-b]pyrazin-2-one?

(3R)-4-cyclohexyl-1,3-dimethyl-6-[4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 504.68 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-cyclohexyl-1,3-dimethyl-6-[4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 90242235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).