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

C19H24FN9O — CID 118073677

IUPACN-[(3R,4R)-4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIInChI=1S/C19H24FN9O/c1-5-15(30)24-14-9-28(8-13(14)20)19-25-17(23-12-6-22-27(4)7-12)16-18(26-19)29(10-21-16)11(2)3/h5-7,10-11,13-14H,1,8-9H2,2-4H3,(H,24,30)(H,23,25,26)/t13-,14-/m1/s1
InChIKeyIRMHXRHXLFRZFM-ZIAGYGMSSA-N
MW413.46 g/mol
LogP1.71
Rot. Bonds6

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

N-[(3R,4R)-4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 118073677) has the molecular formula C19H24FN9O and a molecular weight of 413.46 g/mol. Its IUPAC name is N-[(3R,4R)-4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
PubChem CID118073677
Molecular FormulaC19H24FN9O
Molecular Weight413.46 g/mol
Exact Mass413.21
IUPAC NameN-[(3R,4R)-4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIInChI=1S/C19H24FN9O/c1-5-15(30)24-14-9-28(8-13(14)20)19-25-17(23-12-6-22-27(4)7-12)16-18(26-19)29(10-21-16)11(2)3/h5-7,10-11,13-14H,1,8-9H2,2-4H3,(H,24,30)(H,23,25,26)/t13-,14-/m1/s1
InChIKeyIRMHXRHXLFRZFM-ZIAGYGMSSA-N
XLogP1.71
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.71
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)-4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4R)-4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide (CID 118073677) is N-[(3R,4R)-4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4R)-4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4R)-4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C[C@H]1F.
What is the InChIKey of N-[(3R,4R)-4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is IRMHXRHXLFRZFM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H24FN9O/c1-5-15(30)24-14-9-28(8-13(14)20)19-25-17(23-12-6-22-27(4)7-12)16-18(26-19)29(10-21-16)11(2)3/h5-7,10-11,13-14H,1,8-9H2,2-4H3,(H,24,30)(H,23,25,26)/t13-,14-/m1/s1.
What are the key properties of N-[(3R,4R)-4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide?
N-[(3R,4R)-4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 413.46 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 118073677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).