4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine

C33H33F3N8O3 — CID 66611083

IUPAC4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(N)C(F)(F)F)cnc3Nc3ccc(OC)nc3)n2)cc1
InChIInChI=1S/C33H33F3N8O3/c1-20-40-31(27-15-23(29(37)33(34,35)36)16-39-30(27)42-24-9-14-28(47-4)38-17-24)43-32(41-20)44(18-21-5-10-25(45-2)11-6-21)19-22-7-12-26(46-3)13-8-22/h5-17,29H,18-19,37H2,1-4H3,(H,39,42)
InChIKeyANHCYTPDVHGIHV-UHFFFAOYSA-N
MW646.67 g/mol
LogP6.18
Rot. Bonds12

About 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine

4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 66611083) has the molecular formula C33H33F3N8O3 and a molecular weight of 646.67 g/mol. Its IUPAC name is 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID66611083
Molecular FormulaC33H33F3N8O3
Molecular Weight646.67 g/mol
Exact Mass646.26
IUPAC Name4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(N)C(F)(F)F)cnc3Nc3ccc(OC)nc3)n2)cc1
InChIInChI=1S/C33H33F3N8O3/c1-20-40-31(27-15-23(29(37)33(34,35)36)16-39-30(27)42-24-9-14-28(47-4)38-17-24)43-32(41-20)44(18-21-5-10-25(45-2)11-6-21)19-22-7-12-26(46-3)13-8-22/h5-17,29H,18-19,37H2,1-4H3,(H,39,42)
InChIKeyANHCYTPDVHGIHV-UHFFFAOYSA-N
XLogP6.18
TPSA133.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.67
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (CID 66611083) is 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(N)C(F)(F)F)cnc3Nc3ccc(OC)nc3)n2)cc1.
What is the InChIKey of 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is ANHCYTPDVHGIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O3/c1-20-40-31(27-15-23(29(37)33(34,35)36)16-39-30(27)42-24-9-14-28(47-4)38-17-24)43-32(41-20)44(18-21-5-10-25(45-2)11-6-21)19-22-7-12-26(46-3)13-8-22/h5-17,29H,18-19,37H2,1-4H3,(H,39,42).
What are the key properties of 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 646.67 g/mol, XLogP of 6.18, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-amino-2,2,2-trifluoroethyl)-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66611083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).