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

C27H34Cl2N6O3 — CID 168764675

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

tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 168764675) has the molecular formula C27H34Cl2N6O3 and a molecular weight of 561.51 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 168764675
• Molecular Formula: C27H34Cl2N6O3
• Molecular Weight: 561.51 g/mol
• Exact Mass: 560.21
• IUPAC Name: tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: Cc1ccnc(C(C)C)c1Cn1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21
• InChI: InChI=1S/C27H34Cl2N6O3/c1-15(2)21-19(16(3)8-9-30-21)14-35-23-18(12-20(28)22(29)31-23)24(32-25(35)36)34-11-10-33(13-17(34)4)26(37)38-27(5,6)7/h8-9,12,15,17H,10-11,13-14H2,1-7H3/t17-/m0/s1
• InChIKey: QSPDRHCAWZHVKS-KRWDZBQOSA-N
• XLogP: 5.42
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	5.42
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-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 168764675) is tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-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-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is Cc1ccnc(C(C)C)c1Cn1c(=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-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is QSPDRHCAWZHVKS-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H34Cl2N6O3/c1-15(2)21-19(16(3)8-9-30-21)14-35-23-18(12-20(28)22(29)31-23)24(32-25(35)36)34-11-10-33(13-17(34)4)26(37)38-27(5,6)7/h8-9,12,15,17H,10-11,13-14H2,1-7H3/t17-/m0/s1.

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

tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 561.51 g/mol, XLogP of 5.42, 4 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-[(4-methyl-2-propan-2-yl-3-pyridinyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 168764675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).