5-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-(trideuteriomethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

C24H22ClFN6O — CID 87119372

IUPAC5-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-(trideuteriomethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
SMILES[2H]C([2H])([2H])Nc1nc(N)nc2c1C(c1ccc(-n3cnc(Cl)c3)c(OC)c1)CC2c1ccc(F)cc1
InChIInChI=1S/C24H22ClFN6O/c1-28-23-21-16(14-5-8-18(19(9-14)33-2)32-11-20(25)29-12-32)10-17(22(21)30-24(27)31-23)13-3-6-15(26)7-4-13/h3-9,11-12,16-17H,10H2,1-2H3,(H3,27,28,30,31)/i1D3
InChIKeyGKWSNEOOIAUNFT-FIBGUPNXSA-N
MW467.95 g/mol
LogP4.75
Rot. Bonds6

About 5-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-(trideuteriomethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

5-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-(trideuteriomethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine (PubChem CID 87119372) has the molecular formula C24H22ClFN6O and a molecular weight of 467.95 g/mol. Its IUPAC name is 5-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-(trideuteriomethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-(trideuteriomethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
PubChem CID87119372
Molecular FormulaC24H22ClFN6O
Molecular Weight467.95 g/mol
Exact Mass467.17
IUPAC Name5-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-(trideuteriomethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
SMILES[2H]C([2H])([2H])Nc1nc(N)nc2c1C(c1ccc(-n3cnc(Cl)c3)c(OC)c1)CC2c1ccc(F)cc1
InChIInChI=1S/C24H22ClFN6O/c1-28-23-21-16(14-5-8-18(19(9-14)33-2)32-11-20(25)29-12-32)10-17(22(21)30-24(27)31-23)13-3-6-15(26)7-4-13/h3-9,11-12,16-17H,10H2,1-2H3,(H3,27,28,30,31)/i1D3
InChIKeyGKWSNEOOIAUNFT-FIBGUPNXSA-N
XLogP4.75
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-(trideuteriomethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-(trideuteriomethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine (CID 87119372) is 5-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-(trideuteriomethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-(trideuteriomethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-(trideuteriomethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine is [2H]C([2H])([2H])Nc1nc(N)nc2c1C(c1ccc(-n3cnc(Cl)c3)c(OC)c1)CC2c1ccc(F)cc1.
What is the InChIKey of 5-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-(trideuteriomethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
The InChIKey is GKWSNEOOIAUNFT-FIBGUPNXSA-N. The full InChI is InChI=1S/C24H22ClFN6O/c1-28-23-21-16(14-5-8-18(19(9-14)33-2)32-11-20(25)29-12-32)10-17(22(21)30-24(27)31-23)13-3-6-15(26)7-4-13/h3-9,11-12,16-17H,10H2,1-2H3,(H3,27,28,30,31)/i1D3.
What are the key properties of 5-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-(trideuteriomethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
5-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-(trideuteriomethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine has a molecular weight of 467.95 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-(trideuteriomethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine is sourced from PubChem (CID 87119372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).