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

C21H28FN9O — CID 118073642

IUPACN-[(3R,4R)-1-[6-[(3-ethyl-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3CC)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIInChI=1S/C21H28FN9O/c1-6-14-16(9-29(5)28-14)25-19-18-20(31(11-23-18)12(3)4)27-21(26-19)30-8-13(22)15(10-30)24-17(32)7-2/h7,9,11-13,15H,2,6,8,10H2,1,3-5H3,(H,24,32)(H,25,26,27)/t13-,15-/m1/s1
InChIKeyODFSNABUETZLTN-UKRRQHHQSA-N
MW441.52 g/mol
LogP2.28
Rot. Bonds7

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

N-[(3R,4R)-1-[6-[(3-ethyl-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (PubChem CID 118073642) has the molecular formula C21H28FN9O and a molecular weight of 441.52 g/mol. Its IUPAC name is N-[(3R,4R)-1-[6-[(3-ethyl-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-[6-[(3-ethyl-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
PubChem CID118073642
Molecular FormulaC21H28FN9O
Molecular Weight441.52 g/mol
Exact Mass441.24
IUPAC NameN-[(3R,4R)-1-[6-[(3-ethyl-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3CC)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIInChI=1S/C21H28FN9O/c1-6-14-16(9-29(5)28-14)25-19-18-20(31(11-23-18)12(3)4)27-21(26-19)30-8-13(22)15(10-30)24-17(32)7-2/h7,9,11-13,15H,2,6,8,10H2,1,3-5H3,(H,24,32)(H,25,26,27)/t13-,15-/m1/s1
InChIKeyODFSNABUETZLTN-UKRRQHHQSA-N
XLogP2.28
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168822
1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168772
1-[(3S)-3-[[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168821
1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168840
1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168847
1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168853
1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168935
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 N-[(3R,4R)-1-[6-[(3-ethyl-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4R)-1-[6-[(3-ethyl-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (CID 118073642) is N-[(3R,4R)-1-[6-[(3-ethyl-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4R)-1-[6-[(3-ethyl-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4R)-1-[6-[(3-ethyl-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3CC)c3ncn(C(C)C)c3n2)C[C@H]1F.
What is the InChIKey of N-[(3R,4R)-1-[6-[(3-ethyl-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The InChIKey is ODFSNABUETZLTN-UKRRQHHQSA-N. The full InChI is InChI=1S/C21H28FN9O/c1-6-14-16(9-29(5)28-14)25-19-18-20(31(11-23-18)12(3)4)27-21(26-19)30-8-13(22)15(10-30)24-17(32)7-2/h7,9,11-13,15H,2,6,8,10H2,1,3-5H3,(H,24,32)(H,25,26,27)/t13-,15-/m1/s1.
What are the key properties of N-[(3R,4R)-1-[6-[(3-ethyl-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
N-[(3R,4R)-1-[6-[(3-ethyl-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide has a molecular weight of 441.52 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-[6-[(3-ethyl-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 118073642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).