2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile

C41H39F3N8O — CID 139551495

IUPAC2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(Nc2nc(C(F)(F)F)nc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C41H39F3N8O/c1-24-12-15-52(21-24)22-27-16-29(19-45)37-35(17-27)48-39(53-37)32-10-6-8-30(25(32)2)31-9-7-11-33(26(31)3)47-38-36-34(49-40(50-38)41(42,43)44)18-28(20-46-36)23-51-13-4-5-14-51/h6-11,16-18,20,24H,4-5,12-15,21-23H2,1-3H3,(H,47,49,50)
InChIKeyIXGKIBAYTOADFD-UHFFFAOYSA-N
MW716.81 g/mol
LogP9.19
Rot. Bonds8

About 2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile

2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile (PubChem CID 139551495) has the molecular formula C41H39F3N8O and a molecular weight of 716.81 g/mol. Its IUPAC name is 2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
PubChem CID139551495
Molecular FormulaC41H39F3N8O
Molecular Weight716.81 g/mol
Exact Mass716.32
IUPAC Name2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(Nc2nc(C(F)(F)F)nc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C41H39F3N8O/c1-24-12-15-52(21-24)22-27-16-29(19-45)37-35(17-27)48-39(53-37)32-10-6-8-30(25(32)2)31-9-7-11-33(26(31)3)47-38-36-34(49-40(50-38)41(42,43)44)18-28(20-46-36)23-51-13-4-5-14-51/h6-11,16-18,20,24H,4-5,12-15,21-23H2,1-3H3,(H,47,49,50)
InChIKeyIXGKIBAYTOADFD-UHFFFAOYSA-N
XLogP9.19
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.81
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile (CID 139551495) is 2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile is Cc1c(Nc2nc(C(F)(F)F)nc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C)C4)cc(C#N)c3o2)c1C.
What is the InChIKey of 2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
The InChIKey is IXGKIBAYTOADFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F3N8O/c1-24-12-15-52(21-24)22-27-16-29(19-45)37-35(17-27)48-39(53-37)32-10-6-8-30(25(32)2)31-9-7-11-33(26(31)3)47-38-36-34(49-40(50-38)41(42,43)44)18-28(20-46-36)23-51-13-4-5-14-51/h6-11,16-18,20,24H,4-5,12-15,21-23H2,1-3H3,(H,47,49,50).
What are the key properties of 2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 716.81 g/mol, XLogP of 9.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 139551495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).