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

C30H28ClN7O2 — CID 59548227

IUPAC4-[2-[(6-chloro-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(-c3cccnc3Nc3ccc(Cl)nc3)n2)cc1
InChIInChI=1S/C30H28ClN7O2/c1-20-34-29(26-5-4-16-32-28(26)36-23-10-15-27(31)33-17-23)37-30(35-20)38(18-21-6-11-24(39-2)12-7-21)19-22-8-13-25(40-3)14-9-22/h4-17H,18-19H2,1-3H3,(H,32,36)
InChIKeyRSJHLEOOMWIAAY-UHFFFAOYSA-N
MW554.05 g/mol
LogP6.26
Rot. Bonds10

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

4-[2-[(6-chloro-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 59548227) has the molecular formula C30H28ClN7O2 and a molecular weight of 554.05 g/mol. Its IUPAC name is 4-[2-[(6-chloro-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-[(6-chloro-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID59548227
Molecular FormulaC30H28ClN7O2
Molecular Weight554.05 g/mol
Exact Mass553.20
IUPAC Name4-[2-[(6-chloro-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(-c3cccnc3Nc3ccc(Cl)nc3)n2)cc1
InChIInChI=1S/C30H28ClN7O2/c1-20-34-29(26-5-4-16-32-28(26)36-23-10-15-27(31)33-17-23)37-30(35-20)38(18-21-6-11-24(39-2)12-7-21)19-22-8-13-25(40-3)14-9-22/h4-17H,18-19H2,1-3H3,(H,32,36)
InChIKeyRSJHLEOOMWIAAY-UHFFFAOYSA-N
XLogP6.26
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-chloro-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-[(6-chloro-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine (CID 59548227) is 4-[2-[(6-chloro-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-[2-[(6-chloro-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-[(6-chloro-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(-c3cccnc3Nc3ccc(Cl)nc3)n2)cc1.
What is the InChIKey of 4-[2-[(6-chloro-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is RSJHLEOOMWIAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN7O2/c1-20-34-29(26-5-4-16-32-28(26)36-23-10-15-27(31)33-17-23)37-30(35-20)38(18-21-6-11-24(39-2)12-7-21)19-22-8-13-25(40-3)14-9-22/h4-17H,18-19H2,1-3H3,(H,32,36).
What are the key properties of 4-[2-[(6-chloro-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine?
4-[2-[(6-chloro-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 554.05 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-chloro-3-pyridinyl)amino]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59548227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).