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-methyl-N-propan-2-ylpiperazine-1-carboxamide

C41H49FN10O4 — CID 66610599

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-methyl-N-propan-2-ylpiperazine-1-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(C(=O)N(C)C(C)C)CC4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C41H49FN10O4/c1-27(2)49(4)41(53)51-18-16-50(17-19-51)24-31-20-35(37(43-22-31)47-32-21-36(42)39(56-7)44-23-32)38-45-28(3)46-40(48-38)52(25-29-8-12-33(54-5)13-9-29)26-30-10-14-34(55-6)15-11-30/h8-15,20-23,27H,16-19,24-26H2,1-7H3,(H,43,47)
InChIKeyBONHQLMMZGRTAB-UHFFFAOYSA-N
MW764.91 g/mol
LogP6.33
Rot. Bonds14

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-methyl-N-propan-2-ylpiperazine-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-methyl-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 66610599) has the molecular formula C41H49FN10O4 and a molecular weight of 764.91 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-methyl-N-propan-2-ylpiperazine-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-methyl-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID66610599
Molecular FormulaC41H49FN10O4
Molecular Weight764.91 g/mol
Exact Mass764.39
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-methyl-N-propan-2-ylpiperazine-1-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(C(=O)N(C)C(C)C)CC4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C41H49FN10O4/c1-27(2)49(4)41(53)51-18-16-50(17-19-51)24-31-20-35(37(43-22-31)47-32-21-36(42)39(56-7)44-23-32)38-45-28(3)46-40(48-38)52(25-29-8-12-33(54-5)13-9-29)26-30-10-14-34(55-6)15-11-30/h8-15,20-23,27H,16-19,24-26H2,1-7H3,(H,43,47)
InChIKeyBONHQLMMZGRTAB-UHFFFAOYSA-N
XLogP6.33
TPSA134.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.91
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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-methyl-N-propan-2-ylpiperazine-1-carboxamide 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 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-methyl-N-propan-2-ylpiperazine-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-methyl-N-propan-2-ylpiperazine-1-carboxamide (CID 66610599) 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-methyl-N-propan-2-ylpiperazine-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-methyl-N-propan-2-ylpiperazine-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-methyl-N-propan-2-ylpiperazine-1-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(C(=O)N(C)C(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-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is BONHQLMMZGRTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49FN10O4/c1-27(2)49(4)41(53)51-18-16-50(17-19-51)24-31-20-35(37(43-22-31)47-32-21-36(42)39(56-7)44-23-32)38-45-28(3)46-40(48-38)52(25-29-8-12-33(54-5)13-9-29)26-30-10-14-34(55-6)15-11-30/h8-15,20-23,27H,16-19,24-26H2,1-7H3,(H,43,47).
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-methyl-N-propan-2-ylpiperazine-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-methyl-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 764.91 g/mol, XLogP of 6.33, 14 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-methyl-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 66610599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).