4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1,3,5-triazin-2-amine

C28H30Cl2N8O2 — CID 156730492

IUPAC4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1,3,5-triazin-2-amine
SMILESCOc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n2)c1Cl
InChIInChI=1S/C28H30Cl2N8O2/c1-16-13-38(14-17(2)34-16)19-9-7-18(8-10-19)35-28-33-15-32-27(37-28)20-6-5-11-31-26(20)36-25-23(29)21(39-3)12-22(40-4)24(25)30/h5-12,15-17,34H,13-14H2,1-4H3,(H,31,36)(H,32,33,35,37)/t16-,17+
InChIKeyOLFFNBYRJZHMRQ-CALCHBBNSA-N
MW581.51 g/mol
LogP5.93
Rot. Bonds8

About 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1,3,5-triazin-2-amine

4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1,3,5-triazin-2-amine (PubChem CID 156730492) has the molecular formula C28H30Cl2N8O2 and a molecular weight of 581.51 g/mol. Its IUPAC name is 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1,3,5-triazin-2-amine
PubChem CID156730492
Molecular FormulaC28H30Cl2N8O2
Molecular Weight581.51 g/mol
Exact Mass580.19
IUPAC Name4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1,3,5-triazin-2-amine
SMILESCOc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n2)c1Cl
InChIInChI=1S/C28H30Cl2N8O2/c1-16-13-38(14-17(2)34-16)19-9-7-18(8-10-19)35-28-33-15-32-27(37-28)20-6-5-11-31-26(20)36-25-23(29)21(39-3)12-22(40-4)24(25)30/h5-12,15-17,34H,13-14H2,1-4H3,(H,31,36)(H,32,33,35,37)/t16-,17+
InChIKeyOLFFNBYRJZHMRQ-CALCHBBNSA-N
XLogP5.93
TPSA109.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.51
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1,3,5-triazin-2-amine (CID 156730492) is 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1,3,5-triazin-2-amine is COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n2)c1Cl.
What is the InChIKey of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1,3,5-triazin-2-amine?
The InChIKey is OLFFNBYRJZHMRQ-CALCHBBNSA-N. The full InChI is InChI=1S/C28H30Cl2N8O2/c1-16-13-38(14-17(2)34-16)19-9-7-18(8-10-19)35-28-33-15-32-27(37-28)20-6-5-11-31-26(20)36-25-23(29)21(39-3)12-22(40-4)24(25)30/h5-12,15-17,34H,13-14H2,1-4H3,(H,31,36)(H,32,33,35,37)/t16-,17+.
What are the key properties of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1,3,5-triazin-2-amine?
4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1,3,5-triazin-2-amine has a molecular weight of 581.51 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 156730492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).