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

C16H21FN8 — CID 118081948

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cnn(C)c3)nc(N3CC[C@H](F)C3)nc21
InChIInChI=1S/C16H21FN8/c1-10(2)25-9-18-13-14(20-12-6-19-23(3)8-12)21-16(22-15(13)25)24-5-4-11(17)7-24/h6,8-11H,4-5,7H2,1-3H3,(H,20,21,22)/t11-/m0/s1
InChIKeyUWVBMZDZPKVQQE-NSHDSACASA-N
MW344.40 g/mol
LogP2.43
Rot. Bonds4

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

2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine (PubChem CID 118081948) has the molecular formula C16H21FN8 and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
PubChem CID118081948
Molecular FormulaC16H21FN8
Molecular Weight344.40 g/mol
Exact Mass344.19
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cnn(C)c3)nc(N3CC[C@H](F)C3)nc21
InChIInChI=1S/C16H21FN8/c1-10(2)25-9-18-13-14(20-12-6-19-23(3)8-12)21-16(22-15(13)25)24-5-4-11(17)7-24/h6,8-11H,4-5,7H2,1-3H3,(H,20,21,22)/t11-/m0/s1
InChIKeyUWVBMZDZPKVQQE-NSHDSACASA-N
XLogP2.43
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine with MolForge

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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
2-Isopropyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 11673316
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine (CID 118081948) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(Nc3cnn(C)c3)nc(N3CC[C@H](F)C3)nc21.
What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
The InChIKey is UWVBMZDZPKVQQE-NSHDSACASA-N. The full InChI is InChI=1S/C16H21FN8/c1-10(2)25-9-18-13-14(20-12-6-19-23(3)8-12)21-16(22-15(13)25)24-5-4-11(17)7-24/h6,8-11H,4-5,7H2,1-3H3,(H,20,21,22)/t11-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine has a molecular weight of 344.40 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 118081948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).