4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C19H20F3N5O2 — CID 68766237

IUPAC4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2nc(-c3ccccc3)c(C(C)C)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N5.C2HF3O2/c1-10(2)12-9-13-15(19-3)21-17(18)22-16(13)20-14(12)11-7-5-4-6-8-11;3-2(4,5)1(6)7/h4-10H,1-3H3,(H3,18,19,20,21,22);(H,6,7)
InChIKeyFXSJHOBSWRKNCK-UHFFFAOYSA-N
MW407.40 g/mol
LogP4.07
Rot. Bonds3

About 4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 68766237) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is 4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID68766237
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2nc(-c3ccccc3)c(C(C)C)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N5.C2HF3O2/c1-10(2)12-9-13-15(19-3)21-17(18)22-16(13)20-14(12)11-7-5-4-6-8-11;3-2(4,5)1(6)7/h4-10H,1-3H3,(H3,18,19,20,21,22);(H,6,7)
InChIKeyFXSJHOBSWRKNCK-UHFFFAOYSA-N
XLogP4.07
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 68766237) is 4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CNc1nc(N)nc2nc(-c3ccccc3)c(C(C)C)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is FXSJHOBSWRKNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5.C2HF3O2/c1-10(2)12-9-13-15(19-3)21-17(18)22-16(13)20-14(12)11-7-5-4-6-8-11;3-2(4,5)1(6)7/h4-10H,1-3H3,(H3,18,19,20,21,22);(H,6,7).
What are the key properties of 4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 407.40 g/mol, XLogP of 4.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68766237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).