1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide

C43H43F2N9O2 — CID 139551504

IUPAC1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(Cc2cc(C#N)c3oc(-c4cccc(-c5cccc(Nc6nc(C(F)F)nc7cc(CN8CCCC8)cnc67)c5C)c4C)nc3c2)CC1
InChIInChI=1S/C43H43F2N9O2/c1-25-31(8-6-10-33(25)43-51-36-19-27(18-30(21-46)38(36)56-43)23-54-16-12-29(13-17-54)42(55)47-3)32-9-7-11-34(26(32)2)49-40-37-35(50-41(52-40)39(44)45)20-28(22-48-37)24-53-14-4-5-15-53/h6-11,18-20,22,29,39H,4-5,12-17,23-24H2,1-3H3,(H,47,55)(H,49,50,52)
InChIKeySNBXSTFKVQFMIL-UHFFFAOYSA-N
MW755.87 g/mol
LogP8.22
Rot. Bonds10

About 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide

1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide (PubChem CID 139551504) has the molecular formula C43H43F2N9O2 and a molecular weight of 755.87 g/mol. Its IUPAC name is 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide
PubChem CID139551504
Molecular FormulaC43H43F2N9O2
Molecular Weight755.87 g/mol
Exact Mass755.35
IUPAC Name1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(Cc2cc(C#N)c3oc(-c4cccc(-c5cccc(Nc6nc(C(F)F)nc7cc(CN8CCCC8)cnc67)c5C)c4C)nc3c2)CC1
InChIInChI=1S/C43H43F2N9O2/c1-25-31(8-6-10-33(25)43-51-36-19-27(18-30(21-46)38(36)56-43)23-54-16-12-29(13-17-54)42(55)47-3)32-9-7-11-34(26(32)2)49-40-37-35(50-41(52-40)39(44)45)20-28(22-48-37)24-53-14-4-5-15-53/h6-11,18-20,22,29,39H,4-5,12-17,23-24H2,1-3H3,(H,47,55)(H,49,50,52)
InChIKeySNBXSTFKVQFMIL-UHFFFAOYSA-N
XLogP8.22
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.87
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide (CID 139551504) is 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(Cc2cc(C#N)c3oc(-c4cccc(-c5cccc(Nc6nc(C(F)F)nc7cc(CN8CCCC8)cnc67)c5C)c4C)nc3c2)CC1.
What is the InChIKey of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is SNBXSTFKVQFMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43F2N9O2/c1-25-31(8-6-10-33(25)43-51-36-19-27(18-30(21-46)38(36)56-43)23-54-16-12-29(13-17-54)42(55)47-3)32-9-7-11-34(26(32)2)49-40-37-35(50-41(52-40)39(44)45)20-28(22-48-37)24-53-14-4-5-15-53/h6-11,18-20,22,29,39H,4-5,12-17,23-24H2,1-3H3,(H,47,55)(H,49,50,52).
What are the key properties of 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide?
1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 755.87 g/mol, XLogP of 8.22, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 139551504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).