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

C22H17ClF2N6 — CID 139415502

IUPAC4-chloro-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1cn(-c2ccc(Nc3nc(Cl)c4c(n3)N(c3ccc(F)cc3)CC4)cc2F)cn1
InChIInChI=1S/C22H17ClF2N6/c1-13-11-30(12-26-13)19-7-4-15(10-18(19)25)27-22-28-20(23)17-8-9-31(21(17)29-22)16-5-2-14(24)3-6-16/h2-7,10-12H,8-9H2,1H3,(H,27,28,29)
InChIKeyHXYNPUPINMSUIJ-UHFFFAOYSA-N
MW438.87 g/mol
LogP5.34
Rot. Bonds4

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

4-chloro-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 139415502) has the molecular formula C22H17ClF2N6 and a molecular weight of 438.87 g/mol. Its IUPAC name is 4-chloro-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID139415502
Molecular FormulaC22H17ClF2N6
Molecular Weight438.87 g/mol
Exact Mass438.12
IUPAC Name4-chloro-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1cn(-c2ccc(Nc3nc(Cl)c4c(n3)N(c3ccc(F)cc3)CC4)cc2F)cn1
InChIInChI=1S/C22H17ClF2N6/c1-13-11-30(12-26-13)19-7-4-15(10-18(19)25)27-22-28-20(23)17-8-9-31(21(17)29-22)16-5-2-14(24)3-6-16/h2-7,10-12H,8-9H2,1H3,(H,27,28,29)
InChIKeyHXYNPUPINMSUIJ-UHFFFAOYSA-N
XLogP5.34
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.87
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
7-(2-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118246396
7-(2,4-difluorophenyl)-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118246089
N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-11-methyl-7,8,9,10-tetrahydro-6H-pyrimido[5,4-b][1,4]oxazonin-2-amine
CID 126590781
(7S)-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7,8-dimethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 144890302
N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118051836
N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 144841193
N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118246070
4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
ethanol;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydroquinazolin-2-amine
CID 161353726
2-chloro-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine;3-fluoro-4-(4-methylimidazol-1-yl)aniline;N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-[5-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 159218647

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 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) is 4-chloro-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine is Cc1cn(-c2ccc(Nc3nc(Cl)c4c(n3)N(c3ccc(F)cc3)CC4)cc2F)cn1.
What is the InChIKey of 4-chloro-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is HXYNPUPINMSUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N6/c1-13-11-30(12-26-13)19-7-4-15(10-18(19)25)27-22-28-20(23)17-8-9-31(21(17)29-22)16-5-2-14(24)3-6-16/h2-7,10-12H,8-9H2,1H3,(H,27,28,29).
What are the key properties of 4-chloro-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
4-chloro-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 438.87 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-7-(4-fluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 139415502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).