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

C44H41F2N8O8S- — CID 146290646

IUPAC3-[5-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]-2-pyridinyl]-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)cn2)c(=O)c2ccncc21
InChIInChI=1S/C44H42F2N8O8S/c1-52-38-25-47-16-13-32(38)42(56)53(44(52)58)39-12-7-26(22-48-39)19-36(43(57)62-31-5-3-2-4-6-31)51-41(55)33-20-35(46)37(21-34(33)45)54(63(59)60)30-10-8-27(9-11-30)29-23-49-40(50-24-29)28-14-17-61-18-15-28/h7-13,16,20-25,28,31,36H,2-6,14-15,17-19H2,1H3,(H,51,55)(H,59,60)/p-1/t36-/m0/s1
InChIKeyZSHAUWDLHROHKT-BHVANESWSA-M
MW879.92 g/mol
LogP5.26
Rot. Bonds12

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

3-[5-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]-2-pyridinyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine (PubChem CID 146290646) has the molecular formula C44H41F2N8O8S- and a molecular weight of 879.92 g/mol. Its IUPAC name is 3-[5-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]-2-pyridinyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-[5-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]-2-pyridinyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine
PubChem CID146290646
Molecular FormulaC44H41F2N8O8S-
Molecular Weight879.92 g/mol
Exact Mass879.27
IUPAC Name3-[5-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]-2-pyridinyl]-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)cn2)c(=O)c2ccncc21
InChIInChI=1S/C44H42F2N8O8S/c1-52-38-25-47-16-13-32(38)42(56)53(44(52)58)39-12-7-26(22-48-39)19-36(43(57)62-31-5-3-2-4-6-31)51-41(55)33-20-35(46)37(21-34(33)45)54(63(59)60)30-10-8-27(9-11-30)29-23-49-40(50-24-29)28-14-17-61-18-15-28/h7-13,16,20-25,28,31,36H,2-6,14-15,17-19H2,1H3,(H,51,55)(H,59,60)/p-1/t36-/m0/s1
InChIKeyZSHAUWDLHROHKT-BHVANESWSA-M
XLogP5.26
TPSA203.56 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.92
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]-2-pyridinyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine?
The IUPAC name of 3-[5-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]-2-pyridinyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine (CID 146290646) is 3-[5-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]-2-pyridinyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine.
What is the SMILES notation for 3-[5-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]-2-pyridinyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine?
The canonical SMILES for 3-[5-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]-2-pyridinyl]-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)cn2)c(=O)c2ccncc21.
What is the InChIKey of 3-[5-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]-2-pyridinyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine?
The InChIKey is ZSHAUWDLHROHKT-BHVANESWSA-M. The full InChI is InChI=1S/C44H42F2N8O8S/c1-52-38-25-47-16-13-32(38)42(56)53(44(52)58)39-12-7-26(22-48-39)19-36(43(57)62-31-5-3-2-4-6-31)51-41(55)33-20-35(46)37(21-34(33)45)54(63(59)60)30-10-8-27(9-11-30)29-23-49-40(50-24-29)28-14-17-61-18-15-28/h7-13,16,20-25,28,31,36H,2-6,14-15,17-19H2,1H3,(H,51,55)(H,59,60)/p-1/t36-/m0/s1.
What are the key properties of 3-[5-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]-2-pyridinyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine?
3-[5-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]-2-pyridinyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine has a molecular weight of 879.92 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2S)-3-cyclohexyloxy-2-[[2,5-difluoro-4-[4-[2-(oxan-4-yl)pyrimidin-5-yl]-N-sulfinatoanilino]benzoyl]amino]-3-oxopropyl]-2-pyridinyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine is sourced from PubChem (CID 146290646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).