4-chloro-7-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine

C22H19ClFN7O — CID 139415546

IUPAC4-chloro-7-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(Nc2nc(Cl)c3c(n2)N(c2ccc(F)cc2)CC3)ccc1-n1cnc(C)n1
InChIInChI=1S/C22H19ClFN7O/c1-13-25-12-31(29-13)18-8-5-15(11-19(18)32-2)26-22-27-20(23)17-9-10-30(21(17)28-22)16-6-3-14(24)4-7-16/h3-8,11-12H,9-10H2,1-2H3,(H,26,27,28)
InChIKeyRUZFNESESHGVGW-UHFFFAOYSA-N
MW451.89 g/mol
LogP4.60
Rot. Bonds5

About 4-chloro-7-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine

4-chloro-7-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 139415546) has the molecular formula C22H19ClFN7O and a molecular weight of 451.89 g/mol. Its IUPAC name is 4-chloro-7-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-7-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID139415546
Molecular FormulaC22H19ClFN7O
Molecular Weight451.89 g/mol
Exact Mass451.13
IUPAC Name4-chloro-7-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(Nc2nc(Cl)c3c(n2)N(c2ccc(F)cc2)CC3)ccc1-n1cnc(C)n1
InChIInChI=1S/C22H19ClFN7O/c1-13-25-12-31(29-13)18-8-5-15(11-19(18)32-2)26-22-27-20(23)17-9-10-30(21(17)28-22)16-6-3-14(24)4-7-16/h3-8,11-12H,9-10H2,1-2H3,(H,26,27,28)
InChIKeyRUZFNESESHGVGW-UHFFFAOYSA-N
XLogP4.60
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-chloro-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 139415502
(7R)-7-(4-fluorophenyl)-2-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidine-2,4-diamine
CID 58075739
(7R)-7-(2,4-difluorophenyl)-2-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
CID 58075630
(9R)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110035
(9S)-9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110114
2-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-(4-fluorophenyl)-4-N-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 139415509
(7R)-7-(2-chlorophenyl)-2-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine;(7S)-7-(2-chlorophenyl)-2-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
CID 158719746
5-[1-(4-fluorophenyl)but-3-enyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enyl-1,2,4-triazol-3-amine
CID 66858551
3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)aniline
CID 59577818
4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
5-cyclopropyl-2-(4-fluorophenyl)-1-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-3-methyl-2H-imidazo[4,5-b]pyridine
CID 141273909
7-(2,4-difluorophenyl)-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 139415535

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-chloro-7-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine (CID 139415546) is 4-chloro-7-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-7-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-7-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(Nc2nc(Cl)c3c(n2)N(c2ccc(F)cc2)CC3)ccc1-n1cnc(C)n1.
What is the InChIKey of 4-chloro-7-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is RUZFNESESHGVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN7O/c1-13-25-12-31(29-13)18-8-5-15(11-19(18)32-2)26-22-27-20(23)17-9-10-30(21(17)28-22)16-6-3-14(24)4-7-16/h3-8,11-12H,9-10H2,1-2H3,(H,26,27,28).
What are the key properties of 4-chloro-7-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
4-chloro-7-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 451.89 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 139415546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).