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

C20H26FN9O — CID 118073729

IUPACN-[(3R,4R)-1-[6-[(1,3-dimethylpyrazol-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)nc3C)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIInChI=1S/C20H26FN9O/c1-6-16(31)23-15-9-29(7-13(15)21)20-25-18(24-14-8-28(5)27-12(14)4)17-19(26-20)30(10-22-17)11(2)3/h6,8,10-11,13,15H,1,7,9H2,2-5H3,(H,23,31)(H,24,25,26)/t13-,15-/m1/s1
InChIKeyHLSFKKBVOPHVAO-UKRRQHHQSA-N
MW427.49 g/mol
LogP2.02
Rot. Bonds6

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

N-[(3R,4R)-1-[6-[(1,3-dimethylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (PubChem CID 118073729) has the molecular formula C20H26FN9O and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[(3R,4R)-1-[6-[(1,3-dimethylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-[6-[(1,3-dimethylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
PubChem CID118073729
Molecular FormulaC20H26FN9O
Molecular Weight427.49 g/mol
Exact Mass427.22
IUPAC NameN-[(3R,4R)-1-[6-[(1,3-dimethylpyrazol-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)nc3C)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIInChI=1S/C20H26FN9O/c1-6-16(31)23-15-9-29(7-13(15)21)20-25-18(24-14-8-28(5)27-12(14)4)17-19(26-20)30(10-22-17)11(2)3/h6,8,10-11,13,15H,1,7,9H2,2-5H3,(H,23,31)(H,24,25,26)/t13-,15-/m1/s1
InChIKeyHLSFKKBVOPHVAO-UKRRQHHQSA-N
XLogP2.02
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-[6-[(1,3-dimethylpyrazol-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-[(1,3-dimethylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (CID 118073729) is N-[(3R,4R)-1-[6-[(1,3-dimethylpyrazol-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-[(1,3-dimethylpyrazol-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-[(1,3-dimethylpyrazol-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)nc3C)c3ncn(C(C)C)c3n2)C[C@H]1F.
What is the InChIKey of N-[(3R,4R)-1-[6-[(1,3-dimethylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The InChIKey is HLSFKKBVOPHVAO-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H26FN9O/c1-6-16(31)23-15-9-29(7-13(15)21)20-25-18(24-14-8-28(5)27-12(14)4)17-19(26-20)30(10-22-17)11(2)3/h6,8,10-11,13,15H,1,7,9H2,2-5H3,(H,23,31)(H,24,25,26)/t13-,15-/m1/s1.
What are the key properties of N-[(3R,4R)-1-[6-[(1,3-dimethylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
N-[(3R,4R)-1-[6-[(1,3-dimethylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide has a molecular weight of 427.49 g/mol, XLogP of 2.02, 6 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-[(1,3-dimethylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 118073729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).