2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile

C36H29F2N7O3 — CID 139537565

IUPAC2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(C=O)cc(C#N)c3o2)c1C
InChIInChI=1S/C36H29F2N7O3/c1-19-25(5-3-7-27(19)36-43-30-12-21(18-46)11-23(14-39)32(30)48-36)26-6-4-8-28(20(26)2)41-34-31-29(42-35(44-34)33(37)38)13-22(15-40-31)16-45-10-9-24(47)17-45/h3-8,11-13,15,18,24,33,47H,9-10,16-17H2,1-2H3,(H,41,42,44)/t24-/m0/s1
InChIKeyLFGVEXUVYIKZAA-DEOSSOPVSA-N
MW645.67 g/mol
LogP7.05
Rot. Bonds8

About 2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile

2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile (PubChem CID 139537565) has the molecular formula C36H29F2N7O3 and a molecular weight of 645.67 g/mol. Its IUPAC name is 2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile
PubChem CID139537565
Molecular FormulaC36H29F2N7O3
Molecular Weight645.67 g/mol
Exact Mass645.23
IUPAC Name2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(C=O)cc(C#N)c3o2)c1C
InChIInChI=1S/C36H29F2N7O3/c1-19-25(5-3-7-27(19)36-43-30-12-21(18-46)11-23(14-39)32(30)48-36)26-6-4-8-28(20(26)2)41-34-31-29(42-35(44-34)33(37)38)13-22(15-40-31)16-45-10-9-24(47)17-45/h3-8,11-13,15,18,24,33,47H,9-10,16-17H2,1-2H3,(H,41,42,44)/t24-/m0/s1
InChIKeyLFGVEXUVYIKZAA-DEOSSOPVSA-N
XLogP7.05
TPSA141.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.67
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile 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 2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile (CID 139537565) is 2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile is Cc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(C=O)cc(C#N)c3o2)c1C.
What is the InChIKey of 2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile?
The InChIKey is LFGVEXUVYIKZAA-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H29F2N7O3/c1-19-25(5-3-7-27(19)36-43-30-12-21(18-46)11-23(14-39)32(30)48-36)26-6-4-8-28(20(26)2)41-34-31-29(42-35(44-34)33(37)38)13-22(15-40-31)16-45-10-9-24(47)17-45/h3-8,11-13,15,18,24,33,47H,9-10,16-17H2,1-2H3,(H,41,42,44)/t24-/m0/s1.
What are the key properties of 2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile?
2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile has a molecular weight of 645.67 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[2-(difluoromethyl)-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 139537565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).