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

C45H42F2N7O8S- — CID 146290642

IUPAC3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine
SMILESCn1c(=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
InChIInChI=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)/p-1/t38-/m0/s1
InChIKeyFEIRBUYBCMLQFH-LHEWISCISA-M
MW878.94 g/mol
LogP5.86
Rot. Bonds12

About 3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]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-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine (PubChem CID 146290642) has the molecular formula C45H42F2N7O8S- and a molecular weight of 878.94 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-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine
PubChem CID146290642
Molecular FormulaC45H42F2N7O8S-
Molecular Weight878.94 g/mol
Exact Mass878.28
IUPAC Name3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine
SMILESCn1c(=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
InChIInChI=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)/p-1/t38-/m0/s1
InChIKeyFEIRBUYBCMLQFH-LHEWISCISA-M
XLogP5.86
TPSA190.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.94
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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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-sulfinatoanilino]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-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine (CID 146290642) is 3-[4-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]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-sulfinatoanilino]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-sulfinatoanilino]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-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine?
The InChIKey is FEIRBUYBCMLQFH-LHEWISCISA-M. 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)/p-1/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-sulfinatoanilino]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-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine has a molecular weight of 878.94 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 hydrogen bond donors, and 13 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-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]phenyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine is sourced from PubChem (CID 146290642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).