tert-butyl (3S,5S)-4-[6,7-dichloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate

C28H36Cl2N6O3 — CID 168724582

About tert-butyl (3S,5S)-4-[6,7-dichloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate

tert-butyl (3S,5S)-4-[6,7-dichloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 168724582) has the molecular formula C28H36Cl2N6O3 and a molecular weight of 575.54 g/mol. Its IUPAC name is tert-butyl (3S,5S)-4-[6,7-dichloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5S)-4-[6,7-dichloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 168724582
• Molecular Formula: C28H36Cl2N6O3
• Molecular Weight: 575.54 g/mol
• Exact Mass: 574.22
• IUPAC Name: tert-butyl (3S,5S)-4-[6,7-dichloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate
• SMILES: CCc1ccnc(C(C)C)c1-n1c(=O)nc(N2[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21
• InChI: InChI=1S/C28H36Cl2N6O3/c1-9-18-10-11-31-21(15(2)3)22(18)36-24-19(12-20(29)23(30)32-24)25(33-26(36)37)35-16(4)13-34(14-17(35)5)27(38)39-28(6,7)8/h10-12,15-17H,9,13-14H2,1-8H3/t16-,17-/m0/s1
• InChIKey: ZYSNYEJAAIGXMC-IRXDYDNUSA-N
• XLogP: 6.00
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.54
LogP ≤ 5	6.00
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,5S)-4-[6,7-dichloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S,5S)-4-[6,7-dichloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate (CID 168724582) is tert-butyl (3S,5S)-4-[6,7-dichloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,5S)-4-[6,7-dichloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,5S)-4-[6,7-dichloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate is CCc1ccnc(C(C)C)c1-n1c(=O)nc(N2[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.

What is the InChIKey of tert-butyl (3S,5S)-4-[6,7-dichloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate?

The InChIKey is ZYSNYEJAAIGXMC-IRXDYDNUSA-N. The full InChI is InChI=1S/C28H36Cl2N6O3/c1-9-18-10-11-31-21(15(2)3)22(18)36-24-19(12-20(29)23(30)32-24)25(33-26(36)37)35-16(4)13-34(14-17(35)5)27(38)39-28(6,7)8/h10-12,15-17H,9,13-14H2,1-8H3/t16-,17-/m0/s1.

What are the key properties of tert-butyl (3S,5S)-4-[6,7-dichloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate?

tert-butyl (3S,5S)-4-[6,7-dichloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 575.54 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5S)-4-[6,7-dichloro-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 168724582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).