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

C19H24FN9O2 — CID 118073727

IUPACN-[(3R,4R)-1-[9-ethyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(CC)c3n2)C[C@H]1F
InChIInChI=1S/C19H24FN9O2/c1-5-14(30)22-12-9-29(7-11(12)20)19-24-16(15-17(25-19)28(6-2)10-21-15)23-13-8-27(3)26-18(13)31-4/h5,8,10-12H,1,6-7,9H2,2-4H3,(H,22,30)(H,23,24,25)/t11-,12-/m1/s1
InChIKeyTVZDMLIBOQCFAB-VXGBXAGGSA-N
MW429.46 g/mol
LogP1.16
Rot. Bonds7

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

N-[(3R,4R)-1-[9-ethyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (PubChem CID 118073727) has the molecular formula C19H24FN9O2 and a molecular weight of 429.46 g/mol. Its IUPAC name is N-[(3R,4R)-1-[9-ethyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-[9-ethyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
PubChem CID118073727
Molecular FormulaC19H24FN9O2
Molecular Weight429.46 g/mol
Exact Mass429.20
IUPAC NameN-[(3R,4R)-1-[9-ethyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(CC)c3n2)C[C@H]1F
InChIInChI=1S/C19H24FN9O2/c1-5-14(30)22-12-9-29(7-11(12)20)19-24-16(15-17(25-19)28(6-2)10-21-15)23-13-8-27(3)26-18(13)31-4/h5,8,10-12H,1,6-7,9H2,2-4H3,(H,22,30)(H,23,24,25)/t11-,12-/m1/s1
InChIKeyTVZDMLIBOQCFAB-VXGBXAGGSA-N
XLogP1.16
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[9-ethyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4R)-1-[9-ethyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (CID 118073727) is N-[(3R,4R)-1-[9-ethyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4R)-1-[9-ethyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4R)-1-[9-ethyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(CC)c3n2)C[C@H]1F.
What is the InChIKey of N-[(3R,4R)-1-[9-ethyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The InChIKey is TVZDMLIBOQCFAB-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H24FN9O2/c1-5-14(30)22-12-9-29(7-11(12)20)19-24-16(15-17(25-19)28(6-2)10-21-15)23-13-8-27(3)26-18(13)31-4/h5,8,10-12H,1,6-7,9H2,2-4H3,(H,22,30)(H,23,24,25)/t11-,12-/m1/s1.
What are the key properties of N-[(3R,4R)-1-[9-ethyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
N-[(3R,4R)-1-[9-ethyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide has a molecular weight of 429.46 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-[9-ethyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 118073727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).