4-(1,3-dimethylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C18H25F3N6O2 — CID 154924610

IUPAC4-(1,3-dimethylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nn(C)cc1-c1ccnc(NCCCN2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6.C2HF3O2/c1-13-14(12-21(2)20-13)15-6-8-18-16(19-15)17-7-5-11-22-9-3-4-10-22;3-2(4,5)1(6)7/h6,8,12H,3-5,7,9-11H2,1-2H3,(H,17,18,19);(H,6,7)
InChIKeyXILZIBSPQZFEEA-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.72
Rot. Bonds6

About 4-(1,3-dimethylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-(1,3-dimethylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 154924610) has the molecular formula C18H25F3N6O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 4-(1,3-dimethylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1,3-dimethylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID154924610
Molecular FormulaC18H25F3N6O2
Molecular Weight414.43 g/mol
Exact Mass414.20
IUPAC Name4-(1,3-dimethylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1nn(C)cc1-c1ccnc(NCCCN2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N6.C2HF3O2/c1-13-14(12-21(2)20-13)15-6-8-18-16(19-15)17-7-5-11-22-9-3-4-10-22;3-2(4,5)1(6)7/h6,8,12H,3-5,7,9-11H2,1-2H3,(H,17,18,19);(H,6,7)
InChIKeyXILZIBSPQZFEEA-UHFFFAOYSA-N
XLogP2.72
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine
CID 129086023
N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154925180
N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine
CID 60667125
N-[(2,5-dichlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
CID 46987942
(3R)-1-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperidine-3-carboxamide
CID 94819135
N-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-4-methylquinazolin-2-amine
CID 66503004
tert-butyl 4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate
CID 60507645
N-(3,4-dichlorophenyl)-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
CID 66503169
4-(1,3-dimethylpyrazol-4-yl)-N-(oxan-4-yl)pyrimidin-2-amine
CID 46988994
4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid
CID 68981976
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111775066
4-phenyl-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine
CID 171989082

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 154924610) is 4-(1,3-dimethylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1,3-dimethylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1,3-dimethylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1nn(C)cc1-c1ccnc(NCCCN2CCCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1,3-dimethylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XILZIBSPQZFEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6.C2HF3O2/c1-13-14(12-21(2)20-13)15-6-8-18-16(19-15)17-7-5-11-22-9-3-4-10-22;3-2(4,5)1(6)7/h6,8,12H,3-5,7,9-11H2,1-2H3,(H,17,18,19);(H,6,7).
What are the key properties of 4-(1,3-dimethylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-(1,3-dimethylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 414.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylpyrazol-4-yl)-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154924610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).