tert-butyl 4-[(1R)-1-[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]ethyl]-3-methylpiperazine-1-carboxylate

C43H52FN9O5 — CID 66600398

IUPACtert-butyl 4-[(1R)-1-[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]ethyl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc([C@@H](C)N4CCN(C(=O)OC(C)(C)C)CC4C)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C43H52FN9O5/c1-27-24-51(42(54)58-43(4,5)6)18-19-53(27)28(2)32-20-36(38(45-22-32)49-33-21-37(44)40(57-9)46-23-33)39-47-29(3)48-41(50-39)52(25-30-10-14-34(55-7)15-11-30)26-31-12-16-35(56-8)17-13-31/h10-17,20-23,27-28H,18-19,24-26H2,1-9H3,(H,45,49)/t27?,28-/m1/s1
InChIKeyZWZCQRUAWZSRQN-PLYLYKGUSA-N
MW793.95 g/mol
LogP7.75
Rot. Bonds13

About tert-butyl 4-[(1R)-1-[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]ethyl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[(1R)-1-[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]ethyl]-3-methylpiperazine-1-carboxylate (PubChem CID 66600398) has the molecular formula C43H52FN9O5 and a molecular weight of 793.95 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[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]ethyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-[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]ethyl]-3-methylpiperazine-1-carboxylate
PubChem CID66600398
Molecular FormulaC43H52FN9O5
Molecular Weight793.95 g/mol
Exact Mass793.41
IUPAC Nametert-butyl 4-[(1R)-1-[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]ethyl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc([C@@H](C)N4CCN(C(=O)OC(C)(C)C)CC4C)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C43H52FN9O5/c1-27-24-51(42(54)58-43(4,5)6)18-19-53(27)28(2)32-20-36(38(45-22-32)49-33-21-37(44)40(57-9)46-23-33)39-47-29(3)48-41(50-39)52(25-30-10-14-34(55-7)15-11-30)26-31-12-16-35(56-8)17-13-31/h10-17,20-23,27-28H,18-19,24-26H2,1-9H3,(H,45,49)/t27?,28-/m1/s1
InChIKeyZWZCQRUAWZSRQN-PLYLYKGUSA-N
XLogP7.75
TPSA140.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.95
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-[(1R)-1-[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]ethyl]-3-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-[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]ethyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R)-1-[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]ethyl]-3-methylpiperazine-1-carboxylate (CID 66600398) is tert-butyl 4-[(1R)-1-[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]ethyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R)-1-[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]ethyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R)-1-[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]ethyl]-3-methylpiperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc([C@@H](C)N4CCN(C(=O)OC(C)(C)C)CC4C)cnc3Nc3cnc(OC)c(F)c3)n2)cc1.
What is the InChIKey of tert-butyl 4-[(1R)-1-[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]ethyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is ZWZCQRUAWZSRQN-PLYLYKGUSA-N. The full InChI is InChI=1S/C43H52FN9O5/c1-27-24-51(42(54)58-43(4,5)6)18-19-53(27)28(2)32-20-36(38(45-22-32)49-33-21-37(44)40(57-9)46-23-33)39-47-29(3)48-41(50-39)52(25-30-10-14-34(55-7)15-11-30)26-31-12-16-35(56-8)17-13-31/h10-17,20-23,27-28H,18-19,24-26H2,1-9H3,(H,45,49)/t27?,28-/m1/s1.
What are the key properties of tert-butyl 4-[(1R)-1-[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]ethyl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[(1R)-1-[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]ethyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 793.95 g/mol, XLogP of 7.75, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-[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]ethyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 66600398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).