2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine

C16H22FN9 — CID 118073678

IUPAC2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cnn(C)c3)nc(N3C[C@@H](N)[C@H](F)C3)nc21
InChIInChI=1S/C16H22FN9/c1-9(2)26-8-19-13-14(21-10-4-20-24(3)5-10)22-16(23-15(13)26)25-6-11(17)12(18)7-25/h4-5,8-9,11-12H,6-7,18H2,1-3H3,(H,21,22,23)/t11-,12-/m1/s1
InChIKeyRFSDSBXCDDUDQJ-VXGBXAGGSA-N
MW359.41 g/mol
LogP1.37
Rot. Bonds4

About 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine

2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine (PubChem CID 118073678) has the molecular formula C16H22FN9 and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
PubChem CID118073678
Molecular FormulaC16H22FN9
Molecular Weight359.41 g/mol
Exact Mass359.20
IUPAC Name2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cnn(C)c3)nc(N3C[C@@H](N)[C@H](F)C3)nc21
InChIInChI=1S/C16H22FN9/c1-9(2)26-8-19-13-14(21-10-4-20-24(3)5-10)22-16(23-15(13)26)25-6-11(17)12(18)7-25/h4-5,8-9,11-12H,6-7,18H2,1-3H3,(H,21,22,23)/t11-,12-/m1/s1
InChIKeyRFSDSBXCDDUDQJ-VXGBXAGGSA-N
XLogP1.37
TPSA102.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

ST-1535
CID 9860294
9-Methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9877796
9-Methyl-2-pentyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9814428
2,9-Dimethyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9856035
N6-[(1S)-1-(5-Fluoropyrimidin-2-yl)ethyl]-1-methyl-N4-(1-methyl-1H-imidazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 45275363
N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 89720115
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-N-[(3S)-1-propylpyrrolidin-3-yl]purin-6-amine
CID 90168751
1-[(3S,4S)-3-fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118073538
N-((3R,4R)-4-fluoro-1-(9-isopropyl-6-((1-methyl-1H-pyrazol-4-yl)amino)-9H-purin-2-yl)pyrrolidin-3-yl)acrylamide
CID 118073677
N-((3S,4S)-4-fluoro-1-(9-isopropyl-6-((1-methyl-1H-pyrazol-4-yl)amino)-9H-purin-2-yl)pyrrolidin-3-yl)acrylamide
CID 118073685
N-[(3R,4R)-1-[6-[(1,3-dimethylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073729
N-[(3S)-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
CID 118073730

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine (CID 118073678) is 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(Nc3cnn(C)c3)nc(N3C[C@@H](N)[C@H](F)C3)nc21.
What is the InChIKey of 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
The InChIKey is RFSDSBXCDDUDQJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H22FN9/c1-9(2)26-8-19-13-14(21-10-4-20-24(3)5-10)22-16(23-15(13)26)25-6-11(17)12(18)7-25/h4-5,8-9,11-12H,6-7,18H2,1-3H3,(H,21,22,23)/t11-,12-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine has a molecular weight of 359.41 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 118073678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).