4-[(3R)-4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3-methylpiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

C25H33ClN6O2 — CID 175149481

About 4-[(3R)-4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3-methylpiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

4-[(3R)-4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3-methylpiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 175149481) has the molecular formula C25H33ClN6O2 and a molecular weight of 485.03 g/mol. Its IUPAC name is 4-[(3R)-4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3-methylpiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[(3R)-4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3-methylpiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 175149481
• Molecular Formula: C25H33ClN6O2
• Molecular Weight: 485.03 g/mol
• Exact Mass: 484.24
• IUPAC Name: 4-[(3R)-4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3-methylpiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2C(C)CC(=O)N3)C[C@H]1C)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H33ClN6O2/c1-15(2)27-12-20(18-5-7-19(26)8-6-18)25(34)32-10-9-31(13-17(32)4)24-22-16(3)11-21(33)30-23(22)28-14-29-24/h5-8,14-17,20,27H,9-13H2,1-4H3,(H,28,29,30,33)/t16?,17-,20-/m1/s1
• InChIKey: JNHNQKIFPQKEFS-HMEKMZBJSA-N
• XLogP: 3.39
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.03
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3-methylpiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 4-[(3R)-4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3-methylpiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 175149481) is 4-[(3R)-4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3-methylpiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[(3R)-4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3-methylpiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[(3R)-4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3-methylpiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2C(C)CC(=O)N3)C[C@H]1C)c1ccc(Cl)cc1.

What is the InChIKey of 4-[(3R)-4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3-methylpiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JNHNQKIFPQKEFS-HMEKMZBJSA-N. The full InChI is InChI=1S/C25H33ClN6O2/c1-15(2)27-12-20(18-5-7-19(26)8-6-18)25(34)32-10-9-31(13-17(32)4)24-22-16(3)11-21(33)30-23(22)28-14-29-24/h5-8,14-17,20,27H,9-13H2,1-4H3,(H,28,29,30,33)/t16?,17-,20-/m1/s1.

What are the key properties of 4-[(3R)-4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3-methylpiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

4-[(3R)-4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3-methylpiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 485.03 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3-methylpiperazin-1-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 175149481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).