tert-butyl (3S)-4-[6,7-dichloro-1-(2-cyano-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C27H30Cl2N6O3 — CID 155774810

About tert-butyl (3S)-4-[6,7-dichloro-1-(2-cyano-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[6,7-dichloro-1-(2-cyano-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 155774810) has the molecular formula C27H30Cl2N6O3 and a molecular weight of 557.48 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6,7-dichloro-1-(2-cyano-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[6,7-dichloro-1-(2-cyano-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 155774810
• Molecular Formula: C27H30Cl2N6O3
• Molecular Weight: 557.48 g/mol
• Exact Mass: 556.18
• IUPAC Name: tert-butyl (3S)-4-[6,7-dichloro-1-(2-cyano-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: CC(C)c1cccc(C#N)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21
• InChI: InChI=1S/C27H30Cl2N6O3/c1-15(2)18-9-7-8-17(13-30)21(18)35-24-19(12-20(28)22(29)31-24)23(32-25(35)36)34-11-10-33(14-16(34)3)26(37)38-27(4,5)6/h7-9,12,15-16H,10-11,14H2,1-6H3/t16-/m0/s1
• InChIKey: GWNGEVPPKBPLIW-INIZCTEOSA-N
• XLogP: 5.53
• TPSA: 104.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.48
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6,7-dichloro-1-(2-cyano-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[6,7-dichloro-1-(2-cyano-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 155774810) is tert-butyl (3S)-4-[6,7-dichloro-1-(2-cyano-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[6,7-dichloro-1-(2-cyano-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[6,7-dichloro-1-(2-cyano-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is CC(C)c1cccc(C#N)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.

What is the InChIKey of tert-butyl (3S)-4-[6,7-dichloro-1-(2-cyano-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is GWNGEVPPKBPLIW-INIZCTEOSA-N. The full InChI is InChI=1S/C27H30Cl2N6O3/c1-15(2)18-9-7-8-17(13-30)21(18)35-24-19(12-20(28)22(29)31-24)23(32-25(35)36)34-11-10-33(14-16(34)3)26(37)38-27(4,5)6/h7-9,12,15-16H,10-11,14H2,1-6H3/t16-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[6,7-dichloro-1-(2-cyano-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[6,7-dichloro-1-(2-cyano-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 557.48 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[6,7-dichloro-1-(2-cyano-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 155774810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).