N-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]cyclopentyl]prop-2-enamide

C19H23FN8O2 — CID 155521718

IUPACN-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]cyclopentyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CC(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)C[C@H]1F
InChIInChI=1S/C19H23FN8O2/c1-5-14(29)22-12-7-10(6-11(12)20)16-24-17(15-18(25-16)27(2)9-21-15)23-13-8-28(3)26-19(13)30-4/h5,8-12H,1,6-7H2,2-4H3,(H,22,29)(H,23,24,25)/t10?,11-,12-/m1/s1
InChIKeyYQTDEGYGQASMEP-PQDIPPBSSA-N
MW414.45 g/mol
LogP1.74
Rot. Bonds6

About N-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]cyclopentyl]prop-2-enamide

N-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]cyclopentyl]prop-2-enamide (PubChem CID 155521718) has the molecular formula C19H23FN8O2 and a molecular weight of 414.45 g/mol. Its IUPAC name is N-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]cyclopentyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]cyclopentyl]prop-2-enamide
PubChem CID155521718
Molecular FormulaC19H23FN8O2
Molecular Weight414.45 g/mol
Exact Mass414.19
IUPAC NameN-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]cyclopentyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CC(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)C[C@H]1F
InChIInChI=1S/C19H23FN8O2/c1-5-14(29)22-12-7-10(6-11(12)20)16-24-17(15-18(25-16)27(2)9-21-15)23-13-8-28(3)26-19(13)30-4/h5,8-12H,1,6-7H2,2-4H3,(H,22,29)(H,23,24,25)/t10?,11-,12-/m1/s1
InChIKeyYQTDEGYGQASMEP-PQDIPPBSSA-N
XLogP1.74
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 51.74
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-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]cyclopentyl]prop-2-enamide?
The IUPAC name of N-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]cyclopentyl]prop-2-enamide (CID 155521718) is N-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]cyclopentyl]prop-2-enamide.
What is the SMILES notation for N-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]cyclopentyl]prop-2-enamide?
The canonical SMILES for N-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]cyclopentyl]prop-2-enamide is C=CC(=O)N[C@@H]1CC(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)C[C@H]1F.
What is the InChIKey of N-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]cyclopentyl]prop-2-enamide?
The InChIKey is YQTDEGYGQASMEP-PQDIPPBSSA-N. The full InChI is InChI=1S/C19H23FN8O2/c1-5-14(29)22-12-7-10(6-11(12)20)16-24-17(15-18(25-16)27(2)9-21-15)23-13-8-28(3)26-19(13)30-4/h5,8-12H,1,6-7H2,2-4H3,(H,22,29)(H,23,24,25)/t10?,11-,12-/m1/s1.
What are the key properties of N-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]cyclopentyl]prop-2-enamide?
N-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]cyclopentyl]prop-2-enamide has a molecular weight of 414.45 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-fluoro-4-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 155521718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).