4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

C28H39N7O3 — CID 76903348

About 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 76903348) has the molecular formula C28H39N7O3 and a molecular weight of 521.67 g/mol. Its IUPAC name is 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
• PubChem CID: 76903348
• Molecular Formula: C28H39N7O3
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.31
• IUPAC Name: 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
• SMILES: C[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(C(=O)NCCN4CCN(C)CC4)cc3)nc2N1C1CCOCC1
• InChI: InChI=1S/C28H39N7O3/c1-20-28(37)33(3)24-8-9-25(31-26(24)35(20)23-10-18-38-19-11-23)30-22-6-4-21(5-7-22)27(36)29-12-13-34-16-14-32(2)15-17-34/h4-9,20,23H,10-19H2,1-3H3,(H,29,36)(H,30,31)/t20-/m1/s1
• InChIKey: GCCJHGRFGCTOSN-HXUWFJFHSA-N
• XLogP: 2.15
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?

The IUPAC name of 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 76903348) is 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.

What is the SMILES notation for 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?

The canonical SMILES for 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is C[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(C(=O)NCCN4CCN(C)CC4)cc3)nc2N1C1CCOCC1.

What is the InChIKey of 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?

The InChIKey is GCCJHGRFGCTOSN-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H39N7O3/c1-20-28(37)33(3)24-8-9-25(31-26(24)35(20)23-10-18-38-19-11-23)30-22-6-4-21(5-7-22)27(36)29-12-13-34-16-14-32(2)15-17-34/h4-9,20,23H,10-19H2,1-3H3,(H,29,36)(H,30,31)/t20-/m1/s1.

What are the key properties of 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?

4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 521.67 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 76903348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).