tert-butyl (3S)-4-[2-[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 66600399

IUPACtert-butyl (3S)-4-[2-[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(CCN4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C43H52FN9O5/c1-28-25-52(42(54)58-43(3,4)5)20-19-51(28)18-17-32-21-36(38(45-23-32)49-33-22-37(44)40(57-8)46-24-33)39-47-29(2)48-41(50-39)53(26-30-9-13-34(55-6)14-10-30)27-31-11-15-35(56-7)16-12-31/h9-16,21-24,28H,17-20,25-27H2,1-8H3,(H,45,49)/t28-/m0/s1
InChIKeyNEKSEWVLCUSVJD-NDEPHWFRSA-N
MW793.95 g/mol
LogP7.24
Rot. Bonds14

About tert-butyl (3S)-4-[2-[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 (3S)-4-[2-[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 66600399) has the molecular formula C43H52FN9O5 and a molecular weight of 793.95 g/mol. Its IUPAC name is tert-butyl (3S)-4-[2-[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 (3S)-4-[2-[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 CID66600399
Molecular FormulaC43H52FN9O5
Molecular Weight793.95 g/mol
Exact Mass793.41
IUPAC Nametert-butyl (3S)-4-[2-[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(CCN4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C43H52FN9O5/c1-28-25-52(42(54)58-43(3,4)5)20-19-51(28)18-17-32-21-36(38(45-23-32)49-33-22-37(44)40(57-8)46-24-33)39-47-29(2)48-41(50-39)53(26-30-9-13-34(55-6)14-10-30)27-31-11-15-35(56-7)16-12-31/h9-16,21-24,28H,17-20,25-27H2,1-8H3,(H,45,49)/t28-/m0/s1
InChIKeyNEKSEWVLCUSVJD-NDEPHWFRSA-N
XLogP7.24
TPSA140.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.95
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (3S)-4-[2-[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 (3S)-4-[2-[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 (3S)-4-[2-[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 66600399) is tert-butyl (3S)-4-[2-[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 (3S)-4-[2-[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 (3S)-4-[2-[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(CCN4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)cnc3Nc3cnc(OC)c(F)c3)n2)cc1.
What is the InChIKey of tert-butyl (3S)-4-[2-[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 NEKSEWVLCUSVJD-NDEPHWFRSA-N. The full InChI is InChI=1S/C43H52FN9O5/c1-28-25-52(42(54)58-43(3,4)5)20-19-51(28)18-17-32-21-36(38(45-23-32)49-33-22-37(44)40(57-8)46-24-33)39-47-29(2)48-41(50-39)53(26-30-9-13-34(55-6)14-10-30)27-31-11-15-35(56-7)16-12-31/h9-16,21-24,28H,17-20,25-27H2,1-8H3,(H,45,49)/t28-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[2-[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 (3S)-4-[2-[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 7.24, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[2-[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 66600399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).