4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide

C39H45FN10O4 — CID 66611087

IUPAC4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(C(=O)N(C)C)CC4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C39H45FN10O4/c1-26-43-36(46-38(44-26)50(24-27-7-11-31(52-4)12-8-27)25-28-9-13-32(53-5)14-10-28)33-19-29(23-48-15-17-49(18-16-48)39(51)47(2)3)21-41-35(33)45-30-20-34(40)37(54-6)42-22-30/h7-14,19-22H,15-18,23-25H2,1-6H3,(H,41,45)
InChIKeyXMMAQTJYRVLFJY-UHFFFAOYSA-N
MW736.85 g/mol
LogP5.55
Rot. Bonds13

About 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide

4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 66611087) has the molecular formula C39H45FN10O4 and a molecular weight of 736.85 g/mol. Its IUPAC name is 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID66611087
Molecular FormulaC39H45FN10O4
Molecular Weight736.85 g/mol
Exact Mass736.36
IUPAC Name4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(C(=O)N(C)C)CC4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C39H45FN10O4/c1-26-43-36(46-38(44-26)50(24-27-7-11-31(52-4)12-8-27)25-28-9-13-32(53-5)14-10-28)33-19-29(23-48-15-17-49(18-16-48)39(51)47(2)3)21-41-35(33)45-30-20-34(40)37(54-6)42-22-30/h7-14,19-22H,15-18,23-25H2,1-6H3,(H,41,45)
InChIKeyXMMAQTJYRVLFJY-UHFFFAOYSA-N
XLogP5.55
TPSA134.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.85
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide (CID 66611087) is 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(C(=O)N(C)C)CC4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1.
What is the InChIKey of 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is XMMAQTJYRVLFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN10O4/c1-26-43-36(46-38(44-26)50(24-27-7-11-31(52-4)12-8-27)25-28-9-13-32(53-5)14-10-28)33-19-29(23-48-15-17-49(18-16-48)39(51)47(2)3)21-41-35(33)45-30-20-34(40)37(54-6)42-22-30/h7-14,19-22H,15-18,23-25H2,1-6H3,(H,41,45).
What are the key properties of 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 736.85 g/mol, XLogP of 5.55, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 66611087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).