2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-yl]iminoprop-1-en-1-amine

C15H14F3N7 — CID 154431155

IUPAC2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-yl]iminoprop-1-en-1-amine
SMILESNC=C(/C=N/C(Cc1ncc[nH]1)C(F)(F)F)c1ncnc2[nH]ccc12
InChIInChI=1S/C15H14F3N7/c16-15(17,18)11(5-12-20-3-4-21-12)23-7-9(6-19)13-10-1-2-22-14(10)25-8-24-13/h1-4,6-8,11H,5,19H2,(H,20,21)(H,22,24,25)/b9-6?,23-7+
InChIKeyNEKPNHZSKJRVLI-RPJCEIGNSA-N
MW349.32 g/mol
LogP2.22
Rot. Bonds5

About 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-yl]iminoprop-1-en-1-amine

2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-yl]iminoprop-1-en-1-amine (PubChem CID 154431155) has the molecular formula C15H14F3N7 and a molecular weight of 349.32 g/mol. Its IUPAC name is 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-yl]iminoprop-1-en-1-amine.

Molecular Properties

Compound Name2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-yl]iminoprop-1-en-1-amine
PubChem CID154431155
Molecular FormulaC15H14F3N7
Molecular Weight349.32 g/mol
Exact Mass349.13
IUPAC Name2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-yl]iminoprop-1-en-1-amine
SMILESNC=C(/C=N/C(Cc1ncc[nH]1)C(F)(F)F)c1ncnc2[nH]ccc12
InChIInChI=1S/C15H14F3N7/c16-15(17,18)11(5-12-20-3-4-21-12)23-7-9(6-19)13-10-1-2-22-14(10)25-8-24-13/h1-4,6-8,11H,5,19H2,(H,20,21)(H,22,24,25)/b9-6?,23-7+
InChIKeyNEKPNHZSKJRVLI-RPJCEIGNSA-N
XLogP2.22
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-yl]iminoprop-1-en-1-amine with MolForge

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Related Compounds

3-[4-[(methylideneamino)methyl]cyclohexyl]imino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-1-en-1-amine
CID 163473187
3-[[3-amino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enylidene]amino]-3-(1-thieno[2,3-b]pyridin-6-ylpyrrolidin-3-yl)propanenitrile
CID 161497136
4-(3-methylbut-1-en-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 11644053
4-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 145324859
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CID 22324780
1-(1H-imidazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62115942
1H-imidazol-2-ylmethanamine;2,2,2-trifluoroacetic acid
CID 175971340
(2S,3R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butane-1,3-diol
CID 175667925
N-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 76848839
ethane;N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 143330703
2-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-1-thiophen-2-ylethanamine
CID 69193220
7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 22736352

Frequently Asked Questions

What is the IUPAC name of 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-yl]iminoprop-1-en-1-amine?
The IUPAC name of 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-yl]iminoprop-1-en-1-amine (CID 154431155) is 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-yl]iminoprop-1-en-1-amine.
What is the SMILES notation for 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-yl]iminoprop-1-en-1-amine?
The canonical SMILES for 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-yl]iminoprop-1-en-1-amine is NC=C(/C=N/C(Cc1ncc[nH]1)C(F)(F)F)c1ncnc2[nH]ccc12.
What is the InChIKey of 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-yl]iminoprop-1-en-1-amine?
The InChIKey is NEKPNHZSKJRVLI-RPJCEIGNSA-N. The full InChI is InChI=1S/C15H14F3N7/c16-15(17,18)11(5-12-20-3-4-21-12)23-7-9(6-19)13-10-1-2-22-14(10)25-8-24-13/h1-4,6-8,11H,5,19H2,(H,20,21)(H,22,24,25)/b9-6?,23-7+.
What are the key properties of 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-yl]iminoprop-1-en-1-amine?
2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-yl]iminoprop-1-en-1-amine has a molecular weight of 349.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-[1,1,1-trifluoro-3-(1H-imidazol-2-yl)propan-2-yl]iminoprop-1-en-1-amine is sourced from PubChem (CID 154431155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).