4-N-[(1R)-1-cyclopropylethyl]-2-N-[3-(phosphanylmethyl)oct-7-en-2-yl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

C23H32F3N6P — CID 138579975

IUPAC4-N-[(1R)-1-cyclopropylethyl]-2-N-[3-(phosphanylmethyl)oct-7-en-2-yl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
SMILESC=CCCCC(CP)C(C)Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIInChI=1S/C23H32F3N6P/c1-4-5-6-8-17(13-33)15(3)28-22-31-20(18-9-7-10-19(29-18)23(24,25)26)30-21(32-22)27-14(2)16-11-12-16/h4,7,9-10,14-17H,1,5-6,8,11-13,33H2,2-3H3,(H2,27,28,30,31,32)/t14-,15?,17?/m1/s1
InChIKeyQCFBHPCUDUOHRE-HPUBIQBYSA-N
MW480.52 g/mol
LogP5.81
Rot. Bonds12

About 4-N-[(1R)-1-cyclopropylethyl]-2-N-[3-(phosphanylmethyl)oct-7-en-2-yl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

4-N-[(1R)-1-cyclopropylethyl]-2-N-[3-(phosphanylmethyl)oct-7-en-2-yl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (PubChem CID 138579975) has the molecular formula C23H32F3N6P and a molecular weight of 480.52 g/mol. Its IUPAC name is 4-N-[(1R)-1-cyclopropylethyl]-2-N-[3-(phosphanylmethyl)oct-7-en-2-yl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1R)-1-cyclopropylethyl]-2-N-[3-(phosphanylmethyl)oct-7-en-2-yl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
PubChem CID138579975
Molecular FormulaC23H32F3N6P
Molecular Weight480.52 g/mol
Exact Mass480.24
IUPAC Name4-N-[(1R)-1-cyclopropylethyl]-2-N-[3-(phosphanylmethyl)oct-7-en-2-yl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
SMILESC=CCCCC(CP)C(C)Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIInChI=1S/C23H32F3N6P/c1-4-5-6-8-17(13-33)15(3)28-22-31-20(18-9-7-10-19(29-18)23(24,25)26)30-21(32-22)27-14(2)16-11-12-16/h4,7,9-10,14-17H,1,5-6,8,11-13,33H2,2-3H3,(H2,27,28,30,31,32)/t14-,15?,17?/m1/s1
InChIKeyQCFBHPCUDUOHRE-HPUBIQBYSA-N
XLogP5.81
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-1-cyclopropylethyl]-2-N-[3-(phosphanylmethyl)oct-7-en-2-yl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[(1R)-1-cyclopropylethyl]-2-N-[3-(phosphanylmethyl)oct-7-en-2-yl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (CID 138579975) is 4-N-[(1R)-1-cyclopropylethyl]-2-N-[3-(phosphanylmethyl)oct-7-en-2-yl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[(1R)-1-cyclopropylethyl]-2-N-[3-(phosphanylmethyl)oct-7-en-2-yl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[(1R)-1-cyclopropylethyl]-2-N-[3-(phosphanylmethyl)oct-7-en-2-yl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is C=CCCCC(CP)C(C)Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1.
What is the InChIKey of 4-N-[(1R)-1-cyclopropylethyl]-2-N-[3-(phosphanylmethyl)oct-7-en-2-yl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is QCFBHPCUDUOHRE-HPUBIQBYSA-N. The full InChI is InChI=1S/C23H32F3N6P/c1-4-5-6-8-17(13-33)15(3)28-22-31-20(18-9-7-10-19(29-18)23(24,25)26)30-21(32-22)27-14(2)16-11-12-16/h4,7,9-10,14-17H,1,5-6,8,11-13,33H2,2-3H3,(H2,27,28,30,31,32)/t14-,15?,17?/m1/s1.
What are the key properties of 4-N-[(1R)-1-cyclopropylethyl]-2-N-[3-(phosphanylmethyl)oct-7-en-2-yl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?
4-N-[(1R)-1-cyclopropylethyl]-2-N-[3-(phosphanylmethyl)oct-7-en-2-yl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 480.52 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R)-1-cyclopropylethyl]-2-N-[3-(phosphanylmethyl)oct-7-en-2-yl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 138579975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).