7-[4-(aminomethyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C22H18F3N5O2 — CID 171929298

IUPAC7-[4-(aminomethyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(-c2nc3nc(N)ncc3cc2-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N5.C2HF3O2/c21-11-13-6-8-15(9-7-13)18-17(14-4-2-1-3-5-14)10-16-12-23-20(22)25-19(16)24-18;3-2(4,5)1(6)7/h1-10,12H,11,21H2,(H2,22,23,24,25);(H,6,7)
InChIKeyREZLQRJPPLVINU-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.03
Rot. Bonds3

About 7-[4-(aminomethyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

7-[4-(aminomethyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 171929298) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 7-[4-(aminomethyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[4-(aminomethyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID171929298
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name7-[4-(aminomethyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(-c2nc3nc(N)ncc3cc2-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N5.C2HF3O2/c21-11-13-6-8-15(9-7-13)18-17(14-4-2-1-3-5-14)10-16-12-23-20(22)25-19(16)24-18;3-2(4,5)1(6)7/h1-10,12H,11,21H2,(H2,22,23,24,25);(H,6,7)
InChIKeyREZLQRJPPLVINU-UHFFFAOYSA-N
XLogP4.03
TPSA128.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[4-(aminomethyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 171929298) is 7-[4-(aminomethyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[4-(aminomethyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[4-(aminomethyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is NCc1ccc(-c2nc3nc(N)ncc3cc2-c2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[4-(aminomethyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is REZLQRJPPLVINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5.C2HF3O2/c21-11-13-6-8-15(9-7-13)18-17(14-4-2-1-3-5-14)10-16-12-23-20(22)25-19(16)24-18;3-2(4,5)1(6)7/h1-10,12H,11,21H2,(H2,22,23,24,25);(H,6,7).
What are the key properties of 7-[4-(aminomethyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
7-[4-(aminomethyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 441.41 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)phenyl]-6-phenylpyrido[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171929298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).