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]piperazine-1-carboxylate

C41H48FN9O5 — CID 66600044

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]piperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C41H48FN9O5/c1-27-45-37(48-39(46-27)51(25-28-8-12-32(53-5)13-9-28)26-29-10-14-33(54-6)15-11-29)34-20-30(22-43-36(34)47-31-21-35(42)38(55-7)44-23-31)24-49-16-18-50(19-17-49)40(52)56-41(2,3)4/h8-15,20-23H,16-19,24-26H2,1-7H3,(H,43,47)
InChIKeyPWZISLOFETZTNW-UHFFFAOYSA-N
MW765.89 g/mol
LogP6.81
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]piperazine-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]piperazine-1-carboxylate (PubChem CID 66600044) has the molecular formula C41H48FN9O5 and a molecular weight of 765.89 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]piperazine-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]piperazine-1-carboxylate
PubChem CID66600044
Molecular FormulaC41H48FN9O5
Molecular Weight765.89 g/mol
Exact Mass765.38
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]piperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C41H48FN9O5/c1-27-45-37(48-39(46-27)51(25-28-8-12-32(53-5)13-9-28)26-29-10-14-33(54-6)15-11-29)34-20-30(22-43-36(34)47-31-21-35(42)38(55-7)44-23-31)24-49-16-18-50(19-17-49)40(52)56-41(2,3)4/h8-15,20-23H,16-19,24-26H2,1-7H3,(H,43,47)
InChIKeyPWZISLOFETZTNW-UHFFFAOYSA-N
XLogP6.81
TPSA140.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.89
LogP ≤ 56.81
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]piperazine-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]piperazine-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]piperazine-1-carboxylate (CID 66600044) 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]piperazine-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]piperazine-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]piperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)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]piperazine-1-carboxylate?
The InChIKey is PWZISLOFETZTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48FN9O5/c1-27-45-37(48-39(46-27)51(25-28-8-12-32(53-5)13-9-28)26-29-10-14-33(54-6)15-11-29)34-20-30(22-43-36(34)47-31-21-35(42)38(55-7)44-23-31)24-49-16-18-50(19-17-49)40(52)56-41(2,3)4/h8-15,20-23H,16-19,24-26H2,1-7H3,(H,43,47).
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]piperazine-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]piperazine-1-carboxylate has a molecular weight of 765.89 g/mol, XLogP of 6.81, 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]piperazine-1-carboxylate is sourced from PubChem (CID 66600044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).