3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine

C45H43F2N7O8S — CID 146290643

About 3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine

3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine (PubChem CID 146290643) has the molecular formula C45H43F2N7O8S and a molecular weight of 879.94 g/mol. Its IUPAC name is 3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine
• PubChem CID: 146290643
• Molecular Formula: C45H43F2N7O8S
• Molecular Weight: 879.94 g/mol
• Exact Mass: 879.29
• IUPAC Name: 3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine
• SMILES: Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(N(c4ccc(-c5cnc(C6CCOCC6)nc5)cc4)S(=O)O)cc3F)C(=O)OC3CCCCC3)cc2)c(=O)c2ccncc21
• InChI: InChI=1S/C45H43F2N7O8S/c1-52-40-26-48-18-15-34(40)43(56)53(45(52)58)31-11-7-27(8-12-31)21-38(44(57)62-33-5-3-2-4-6-33)51-42(55)35-22-37(47)39(23-36(35)46)54(63(59)60)32-13-9-28(10-14-32)30-24-49-41(50-25-30)29-16-19-61-20-17-29/h7-15,18,22-26,29,33,38H,2-6,16-17,19-21H2,1H3,(H,51,55)(H,59,60)/t38-/m0/s1
• InChIKey: FEIRBUYBCMLQFH-LHEWISCISA-N
• XLogP: 6.21
• TPSA: 187.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.94
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine?

The IUPAC name of 3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine (CID 146290643) is 3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine.

What is the SMILES notation for 3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine?

The canonical SMILES for 3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine is Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(N(c4ccc(-c5cnc(C6CCOCC6)nc5)cc4)S(=O)O)cc3F)C(=O)OC3CCCCC3)cc2)c(=O)c2ccncc21.

What is the InChIKey of 3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine?

The InChIKey is FEIRBUYBCMLQFH-LHEWISCISA-N. The full InChI is InChI=1S/C45H43F2N7O8S/c1-52-40-26-48-18-15-34(40)43(56)53(45(52)58)31-11-7-27(8-12-31)21-38(44(57)62-33-5-3-2-4-6-33)51-42(55)35-22-37(47)39(23-36(35)46)54(63(59)60)32-13-9-28(10-14-32)30-24-49-41(50-25-30)29-16-19-61-20-17-29/h7-15,18,22-26,29,33,38H,2-6,16-17,19-21H2,1H3,(H,51,55)(H,59,60)/t38-/m0/s1.

What are the key properties of 3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine?

3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine has a molecular weight of 879.94 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine is sourced from PubChem (CID 146290643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).