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

C27H34ClFN6O3S — CID 155345019

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

tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(6-methyl-4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 155345019) has the molecular formula C27H34ClFN6O3S and a molecular weight of 577.13 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(6-methyl-4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(6-methyl-4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 155345019
• Molecular Formula: C27H34ClFN6O3S
• Molecular Weight: 577.13 g/mol
• Exact Mass: 576.21
• IUPAC Name: tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(6-methyl-4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: CSc1cc(C)nc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21
• InChI: InChI=1S/C27H34ClFN6O3S/c1-14(2)20-21(19(39-8)11-15(3)30-20)35-24-17(12-18(29)22(28)31-24)23(32-25(35)36)34-10-9-33(13-16(34)4)26(37)38-27(5,6)7/h11-12,14,16H,9-10,13H2,1-8H3/t16-/m0/s1
• InChIKey: RSEULWXNSSPUKW-INIZCTEOSA-N
• XLogP: 5.57
• TPSA: 93.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.13
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[7-chloro-6-fluoro-1-(6-methyl-4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(6-methyl-4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 155345019) is tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(6-methyl-4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(6-methyl-4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(6-methyl-4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is CSc1cc(C)nc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21.

What is the InChIKey of tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(6-methyl-4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is RSEULWXNSSPUKW-INIZCTEOSA-N. The full InChI is InChI=1S/C27H34ClFN6O3S/c1-14(2)20-21(19(39-8)11-15(3)30-20)35-24-17(12-18(29)22(28)31-24)23(32-25(35)36)34-10-9-33(13-16(34)4)26(37)38-27(5,6)7/h11-12,14,16H,9-10,13H2,1-8H3/t16-/m0/s1.

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

tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(6-methyl-4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 577.13 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[7-chloro-6-fluoro-1-(6-methyl-4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 155345019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).