6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N-propyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

C23H26ClF3N8 — CID 11497090

IUPAC6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N-propyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(Nc2ccc(C(F)(F)F)cc2)nc(N2CCN(c3ncccc3Cl)C[C@H]2C)n1
InChIInChI=1S/C23H26ClF3N8/c1-3-10-29-20-31-21(30-17-8-6-16(7-9-17)23(25,26)27)33-22(32-20)35-13-12-34(14-15(35)2)19-18(24)5-4-11-28-19/h4-9,11,15H,3,10,12-14H2,1-2H3,(H2,29,30,31,32,33)/t15-/m1/s1
InChIKeyHPXOUJURBAFYPL-OAHLLOKOSA-N
MW506.96 g/mol
LogP5.22
Rot. Bonds7

About 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N-propyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N-propyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 11497090) has the molecular formula C23H26ClF3N8 and a molecular weight of 506.96 g/mol. Its IUPAC name is 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N-propyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N-propyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID11497090
Molecular FormulaC23H26ClF3N8
Molecular Weight506.96 g/mol
Exact Mass506.19
IUPAC Name6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N-propyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(Nc2ccc(C(F)(F)F)cc2)nc(N2CCN(c3ncccc3Cl)C[C@H]2C)n1
InChIInChI=1S/C23H26ClF3N8/c1-3-10-29-20-31-21(30-17-8-6-16(7-9-17)23(25,26)27)33-22(32-20)35-13-12-34(14-15(35)2)19-18(24)5-4-11-28-19/h4-9,11,15H,3,10,12-14H2,1-2H3,(H2,29,30,31,32,33)/t15-/m1/s1
InChIKeyHPXOUJURBAFYPL-OAHLLOKOSA-N
XLogP5.22
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.96
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N-propyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N-propyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N-propyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 11497090) is 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N-propyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N-propyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N-propyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is CCCNc1nc(Nc2ccc(C(F)(F)F)cc2)nc(N2CCN(c3ncccc3Cl)C[C@H]2C)n1.
What is the InChIKey of 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N-propyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is HPXOUJURBAFYPL-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26ClF3N8/c1-3-10-29-20-31-21(30-17-8-6-16(7-9-17)23(25,26)27)33-22(32-20)35-13-12-34(14-15(35)2)19-18(24)5-4-11-28-19/h4-9,11,15H,3,10,12-14H2,1-2H3,(H2,29,30,31,32,33)/t15-/m1/s1.
What are the key properties of 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N-propyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N-propyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 506.96 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-N-propyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 11497090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).