7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid

C21H21F4N5O2 — CID 69077886

IUPAC7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2cc(-c3c(F)cccc3N3CCCC3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20FN5.C2HF3O2/c1-22-18-13-8-7-12(11-15(13)23-19(21)24-18)17-14(20)5-4-6-16(17)25-9-2-3-10-25;3-2(4,5)1(6)7/h4-8,11H,2-3,9-10H2,1H3,(H3,21,22,23,24);(H,6,7)
InChIKeyIPICAMNEFCJRPE-UHFFFAOYSA-N
MW451.42 g/mol
LogP4.29
Rot. Bonds3

About 7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid

7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 69077886) has the molecular formula C21H21F4N5O2 and a molecular weight of 451.42 g/mol. Its IUPAC name is 7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID69077886
Molecular FormulaC21H21F4N5O2
Molecular Weight451.42 g/mol
Exact Mass451.16
IUPAC Name7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2cc(-c3c(F)cccc3N3CCCC3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20FN5.C2HF3O2/c1-22-18-13-8-7-12(11-15(13)23-19(21)24-18)17-14(20)5-4-6-16(17)25-9-2-3-10-25;3-2(4,5)1(6)7/h4-8,11H,2-3,9-10H2,1H3,(H3,21,22,23,24);(H,6,7)
InChIKeyIPICAMNEFCJRPE-UHFFFAOYSA-N
XLogP4.29
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
CID 69077338
7-(2-fluoro-6-thiomorpholin-4-ylphenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 15982058
7-[2-[3-(aminomethyl)piperidin-1-yl]-6-fluorophenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 15982565
7-[2-ethoxy-6-(trifluoromethyl)phenyl]-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
CID 87685702
2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
CID 87566537
7-[2,6-bis(methylsulfanyl)phenyl]-4-N-methylquinazoline-2,4-diamine
CID 11674568
7-[2-(4-cyclohexylpiperazin-1-yl)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 15982189
7-[2-(4-benzylpiperazin-1-yl)-6-fluorophenyl]quinazoline-2,4-diamine
CID 143226542
4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 68766237
7-(2,4-dichlorophenyl)-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 15983724
3-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-fluorophenoxy]propan-1-ol;2,2,2-trifluoroacetic acid
CID 68767098
2-(3,4-difluorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2,2,2-trifluoroacetic acid
CID 53313359

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid (CID 69077886) is 7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid is CNc1nc(N)nc2cc(-c3c(F)cccc3N3CCCC3)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is IPICAMNEFCJRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5.C2HF3O2/c1-22-18-13-8-7-12(11-15(13)23-19(21)24-18)17-14(20)5-4-6-16(17)25-9-2-3-10-25;3-2(4,5)1(6)7/h4-8,11H,2-3,9-10H2,1H3,(H3,21,22,23,24);(H,6,7).
What are the key properties of 7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 451.42 g/mol, XLogP of 4.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-6-pyrrolidin-1-ylphenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69077886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).