5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine

C13H13FN6 — CID 130402680

IUPAC5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
SMILESCC(C)Nc1nc(-c2c[nH]c3ncncc23)ncc1F
InChIInChI=1S/C13H13FN6/c1-7(2)19-13-10(14)5-17-12(20-13)9-4-16-11-8(9)3-15-6-18-11/h3-7H,1-2H3,(H,15,16,18)(H,17,19,20)
InChIKeyVEFMMQJNHAQJFO-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.37
Rot. Bonds3

About 5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine

5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine (PubChem CID 130402680) has the molecular formula C13H13FN6 and a molecular weight of 272.29 g/mol. Its IUPAC name is 5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
PubChem CID130402680
Molecular FormulaC13H13FN6
Molecular Weight272.29 g/mol
Exact Mass272.12
IUPAC Name5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
SMILESCC(C)Nc1nc(-c2c[nH]c3ncncc23)ncc1F
InChIInChI=1S/C13H13FN6/c1-7(2)19-13-10(14)5-17-12(20-13)9-4-16-11-8(9)3-15-6-18-11/h3-7H,1-2H3,(H,15,16,18)(H,17,19,20)
InChIKeyVEFMMQJNHAQJFO-UHFFFAOYSA-N
XLogP2.37
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine with MolForge

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Related Compounds

1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-propan-2-ylurea
CID 130402577
5-fluoro-N-[(1R,5S)-3-methyl-6-bicyclo[3.2.1]octanyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
CID 130402769
N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 130402586
3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one
CID 163933610
2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-(3-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 143435847
5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-amine
CID 123146963
5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine
CID 78109709
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen
CID 161112624
N-[(3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 155476917
1-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]-3-phenylurea
CID 130398365
3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen
CID 158117346
3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 58964348

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine?
The IUPAC name of 5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine (CID 130402680) is 5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine is CC(C)Nc1nc(-c2c[nH]c3ncncc23)ncc1F.
What is the InChIKey of 5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine?
The InChIKey is VEFMMQJNHAQJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6/c1-7(2)19-13-10(14)5-17-12(20-13)9-4-16-11-8(9)3-15-6-18-11/h3-7H,1-2H3,(H,15,16,18)(H,17,19,20).
What are the key properties of 5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine?
5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine has a molecular weight of 272.29 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 130402680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).