4-(5-amino-3-methyl-4-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;bis(2,2,2-trifluoroacetic acid)

C22H18F6N8O4 — CID 91800582

IUPAC4-(5-amino-3-methyl-4-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nn(-c2nc(N)nc(-c3ccccn3)n2)c(N)c1-c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16N8.2C2HF3O2/c1-11-14(12-7-3-2-4-8-12)15(19)26(25-11)18-23-16(22-17(20)24-18)13-9-5-6-10-21-13;2*3-2(4,5)1(6)7/h2-10H,19H2,1H3,(H2,20,22,23,24);2*(H,6,7)
InChIKeyGEVMEZORPKTVMS-UHFFFAOYSA-N
MW572.43 g/mol
LogP3.53
Rot. Bonds3

About 4-(5-amino-3-methyl-4-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;bis(2,2,2-trifluoroacetic acid)

4-(5-amino-3-methyl-4-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 91800582) has the molecular formula C22H18F6N8O4 and a molecular weight of 572.43 g/mol. Its IUPAC name is 4-(5-amino-3-methyl-4-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(5-amino-3-methyl-4-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID91800582
Molecular FormulaC22H18F6N8O4
Molecular Weight572.43 g/mol
Exact Mass572.14
IUPAC Name4-(5-amino-3-methyl-4-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nn(-c2nc(N)nc(-c3ccccn3)n2)c(N)c1-c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16N8.2C2HF3O2/c1-11-14(12-7-3-2-4-8-12)15(19)26(25-11)18-23-16(22-17(20)24-18)13-9-5-6-10-21-13;2*3-2(4,5)1(6)7/h2-10H,19H2,1H3,(H2,20,22,23,24);2*(H,6,7)
InChIKeyGEVMEZORPKTVMS-UHFFFAOYSA-N
XLogP3.53
TPSA196.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.43
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-3-methyl-4-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(5-amino-3-methyl-4-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 91800582) is 4-(5-amino-3-methyl-4-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(5-amino-3-methyl-4-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(5-amino-3-methyl-4-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1nn(-c2nc(N)nc(-c3ccccn3)n2)c(N)c1-c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(5-amino-3-methyl-4-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GEVMEZORPKTVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8.2C2HF3O2/c1-11-14(12-7-3-2-4-8-12)15(19)26(25-11)18-23-16(22-17(20)24-18)13-9-5-6-10-21-13;2*3-2(4,5)1(6)7/h2-10H,19H2,1H3,(H2,20,22,23,24);2*(H,6,7).
What are the key properties of 4-(5-amino-3-methyl-4-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;bis(2,2,2-trifluoroacetic acid)?
4-(5-amino-3-methyl-4-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.43 g/mol, XLogP of 3.53, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-3-methyl-4-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 91800582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).