2-N-[1-(3-chloro-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C16H16ClF3N8 — CID 140943405

IUPAC2-N-[1-(3-chloro-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(C3CCn4c(Cl)cnc43)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C16H16ClF3N8/c1-8-10(24-15-23-5-9(16(18,19)20)13(21-2)25-15)7-28(26-8)11-3-4-27-12(17)6-22-14(11)27/h5-7,11H,3-4H2,1-2H3,(H2,21,23,24,25)
InChIKeyOQNRXGMPSLTYNT-UHFFFAOYSA-N
MW412.81 g/mol
LogP3.63
Rot. Bonds4

About 2-N-[1-(3-chloro-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[1-(3-chloro-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 140943405) has the molecular formula C16H16ClF3N8 and a molecular weight of 412.81 g/mol. Its IUPAC name is 2-N-[1-(3-chloro-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(3-chloro-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID140943405
Molecular FormulaC16H16ClF3N8
Molecular Weight412.81 g/mol
Exact Mass412.11
IUPAC Name2-N-[1-(3-chloro-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cn(C3CCn4c(Cl)cnc43)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C16H16ClF3N8/c1-8-10(24-15-23-5-9(16(18,19)20)13(21-2)25-15)7-28(26-8)11-3-4-27-12(17)6-22-14(11)27/h5-7,11H,3-4H2,1-2H3,(H2,21,23,24,25)
InChIKeyOQNRXGMPSLTYNT-UHFFFAOYSA-N
XLogP3.63
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.81
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-[1-(3-chloro-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-N-[(3S)-1-propylpyrrolidin-3-yl]purin-6-amine
CID 90168751
4-N-ethyl-2-N-[3-methyl-1-[2-(1-propan-2-yl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72191205
2-N-[1-[2-(1,4-dimethylimidazol-2-yl)propan-2-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190592
2-N-[1-[2-(1,5-dimethylimidazol-2-yl)propan-2-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190593
US9932325, Example 14
CID 132244609
US9932325, Example 54A
CID 132244638
US9932325, Example 61
CID 132244641
US11214565, Example D-5
CID 135374362
US11214565, Example A-78
CID 135374437
US11214565, Example D-8
CID 135375067
US11214565, Example D-36
CID 140943296
US11214565, Example D-78
CID 140943319

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(3-chloro-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(3-chloro-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 140943405) is 2-N-[1-(3-chloro-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(3-chloro-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(3-chloro-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cn(C3CCn4c(Cl)cnc43)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[1-(3-chloro-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is OQNRXGMPSLTYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N8/c1-8-10(24-15-23-5-9(16(18,19)20)13(21-2)25-15)7-28(26-8)11-3-4-27-12(17)6-22-14(11)27/h5-7,11H,3-4H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 2-N-[1-(3-chloro-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[1-(3-chloro-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 412.81 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(3-chloro-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 140943405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).