tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate

C27H32ClFN6O4 — CID 155345107

About tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 155345107) has the molecular formula C27H32ClFN6O4 and a molecular weight of 559.04 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
• PubChem CID: 155345107
• Molecular Formula: C27H32ClFN6O4
• Molecular Weight: 559.04 g/mol
• Exact Mass: 558.22
• IUPAC Name: tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
• SMILES: Cc1ccnc(C(C)C)c1N1C(=C=O)N=C(N2CCN(C(=O)OC(C)(C)C)CC2CO)c2cc(F)c(Cl)nc21
• InChI: InChI=1S/C27H32ClFN6O4/c1-15(2)21-22(16(3)7-8-30-21)35-20(14-37)31-24(18-11-19(29)23(28)32-25(18)35)34-10-9-33(12-17(34)13-36)26(38)39-27(4,5)6/h7-8,11,15,17,36H,9-10,12-13H2,1-6H3
• InChIKey: VHRWPADVUDZYFN-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 111.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.04
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate (CID 155345107) is tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate is Cc1ccnc(C(C)C)c1N1C(=C=O)N=C(N2CCN(C(=O)OC(C)(C)C)CC2CO)c2cc(F)c(Cl)nc21.

What is the InChIKey of tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?

The InChIKey is VHRWPADVUDZYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN6O4/c1-15(2)21-22(16(3)7-8-30-21)35-20(14-37)31-24(18-11-19(29)23(28)32-25(18)35)34-10-9-33(12-17(34)13-36)26(38)39-27(4,5)6/h7-8,11,15,17,36H,9-10,12-13H2,1-6H3.

What are the key properties of tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate?

tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 559.04 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-(oxomethylidene)pyrido[2,3-d]pyrimidin-4-yl]-3-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155345107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).