4-N-ethyl-2-N-[5-methyl-1-[(7S)-7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C18H21F3N8 — CID 166595916

IUPAC4-N-ethyl-2-N-[5-methyl-1-[(7S)-7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cnn([C@@]3(C)CCn4ccnc43)c2C)ncc1C(F)(F)F
InChIInChI=1S/C18H21F3N8/c1-4-22-14-12(18(19,20)21)9-24-16(27-14)26-13-10-25-29(11(13)2)17(3)5-7-28-8-6-23-15(17)28/h6,8-10H,4-5,7H2,1-3H3,(H2,22,24,26,27)/t17-/m0/s1
InChIKeyFQXPMMCGTOEIPR-KRWDZBQOSA-N
MW406.42 g/mol
LogP3.54
Rot. Bonds5

About 4-N-ethyl-2-N-[5-methyl-1-[(7S)-7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-ethyl-2-N-[5-methyl-1-[(7S)-7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 166595916) has the molecular formula C18H21F3N8 and a molecular weight of 406.42 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[5-methyl-1-[(7S)-7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-[5-methyl-1-[(7S)-7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID166595916
Molecular FormulaC18H21F3N8
Molecular Weight406.42 g/mol
Exact Mass406.18
IUPAC Name4-N-ethyl-2-N-[5-methyl-1-[(7S)-7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cnn([C@@]3(C)CCn4ccnc43)c2C)ncc1C(F)(F)F
InChIInChI=1S/C18H21F3N8/c1-4-22-14-12(18(19,20)21)9-24-16(27-14)26-13-10-25-29(11(13)2)17(3)5-7-28-8-6-23-15(17)28/h6,8-10H,4-5,7H2,1-3H3,(H2,22,24,26,27)/t17-/m0/s1
InChIKeyFQXPMMCGTOEIPR-KRWDZBQOSA-N
XLogP3.54
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[5-methyl-1-[(7S)-7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-[5-methyl-1-[(7S)-7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 166595916) is 4-N-ethyl-2-N-[5-methyl-1-[(7S)-7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-[5-methyl-1-[(7S)-7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-[5-methyl-1-[(7S)-7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCNc1nc(Nc2cnn([C@@]3(C)CCn4ccnc43)c2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-ethyl-2-N-[5-methyl-1-[(7S)-7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is FQXPMMCGTOEIPR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21F3N8/c1-4-22-14-12(18(19,20)21)9-24-16(27-14)26-13-10-25-29(11(13)2)17(3)5-7-28-8-6-23-15(17)28/h6,8-10H,4-5,7H2,1-3H3,(H2,22,24,26,27)/t17-/m0/s1.
What are the key properties of 4-N-ethyl-2-N-[5-methyl-1-[(7S)-7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-ethyl-2-N-[5-methyl-1-[(7S)-7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 406.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-[5-methyl-1-[(7S)-7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 166595916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).