tert-butyl 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]-2-methylpiperazine-1-carboxylate

C42H50FN9O5 — CID 66600041

IUPACtert-butyl 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]-2-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(C(=O)OC(C)(C)C)C(C)C4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C42H50FN9O5/c1-27-23-50(17-18-52(27)41(53)57-42(3,4)5)24-31-19-35(37(44-21-31)48-32-20-36(43)39(56-8)45-22-32)38-46-28(2)47-40(49-38)51(25-29-9-13-33(54-6)14-10-29)26-30-11-15-34(55-7)16-12-30/h9-16,19-22,27H,17-18,23-26H2,1-8H3,(H,44,48)
InChIKeyHNHLPBMJBMGPSH-UHFFFAOYSA-N
MW779.92 g/mol
LogP7.19
Rot. Bonds13

About tert-butyl 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]-2-methylpiperazine-1-carboxylate

tert-butyl 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]-2-methylpiperazine-1-carboxylate (PubChem CID 66600041) has the molecular formula C42H50FN9O5 and a molecular weight of 779.92 g/mol. Its IUPAC name is tert-butyl 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]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 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]-2-methylpiperazine-1-carboxylate
PubChem CID66600041
Molecular FormulaC42H50FN9O5
Molecular Weight779.92 g/mol
Exact Mass779.39
IUPAC Nametert-butyl 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]-2-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(C(=O)OC(C)(C)C)C(C)C4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C42H50FN9O5/c1-27-23-50(17-18-52(27)41(53)57-42(3,4)5)24-31-19-35(37(44-21-31)48-32-20-36(43)39(56-8)45-22-32)38-46-28(2)47-40(49-38)51(25-29-9-13-33(54-6)14-10-29)26-30-11-15-34(55-7)16-12-30/h9-16,19-22,27H,17-18,23-26H2,1-8H3,(H,44,48)
InChIKeyHNHLPBMJBMGPSH-UHFFFAOYSA-N
XLogP7.19
TPSA140.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.92
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 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]-2-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 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]-2-methylpiperazine-1-carboxylate (CID 66600041) is tert-butyl 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]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 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]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 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]-2-methylpiperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(C(=O)OC(C)(C)C)C(C)C4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1.
What is the InChIKey of tert-butyl 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]-2-methylpiperazine-1-carboxylate?
The InChIKey is HNHLPBMJBMGPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50FN9O5/c1-27-23-50(17-18-52(27)41(53)57-42(3,4)5)24-31-19-35(37(44-21-31)48-32-20-36(43)39(56-8)45-22-32)38-46-28(2)47-40(49-38)51(25-29-9-13-33(54-6)14-10-29)26-30-11-15-34(55-7)16-12-30/h9-16,19-22,27H,17-18,23-26H2,1-8H3,(H,44,48).
What are the key properties of tert-butyl 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]-2-methylpiperazine-1-carboxylate?
tert-butyl 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]-2-methylpiperazine-1-carboxylate has a molecular weight of 779.92 g/mol, XLogP of 7.19, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 66600041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).