4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide

C17H20ClFN4O4 — CID 142750557

IUPAC4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
SMILESCON(C)C(=O)C1CC(n2cc(F)c3c(Cl)ncnc32)C2OC(C)(C)OC12
InChIInChI=1S/C17H20ClFN4O4/c1-17(2)26-12-8(16(24)22(3)25-4)5-10(13(12)27-17)23-6-9(19)11-14(18)20-7-21-15(11)23/h6-8,10,12-13H,5H2,1-4H3
InChIKeyVOWOVPFFNYMNSX-UHFFFAOYSA-N
MW398.82 g/mol
LogP2.32
Rot. Bonds3

About 4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide

4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide (PubChem CID 142750557) has the molecular formula C17H20ClFN4O4 and a molecular weight of 398.82 g/mol. Its IUPAC name is 4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
PubChem CID142750557
Molecular FormulaC17H20ClFN4O4
Molecular Weight398.82 g/mol
Exact Mass398.12
IUPAC Name4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
SMILESCON(C)C(=O)C1CC(n2cc(F)c3c(Cl)ncnc32)C2OC(C)(C)OC12
InChIInChI=1S/C17H20ClFN4O4/c1-17(2)26-12-8(16(24)22(3)25-4)5-10(13(12)27-17)23-6-9(19)11-14(18)20-7-21-15(11)23/h6-8,10,12-13H,5H2,1-4H3
InChIKeyVOWOVPFFNYMNSX-UHFFFAOYSA-N
XLogP2.32
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3aR,6R,6aS)-6-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 138688017
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
CID 167462119
7-[(3aR,4R,6R,6aR)-6-[(4-fluorophenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine
CID 122482624
[(3aR,4S,6R,6aS)-6-(6-chloropurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate
CID 11696044
[(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate
CID 138521114
(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 71732232
tert-butyl N-[[(3aS,4R,6R,6aR)-4-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propyl]carbamate
CID 167460644
[(3aS,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 165035307
[(3aS,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 163335506
1-[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethanone
CID 170375320
[(3aS,4R,6R,6aR)-4-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(4-chlorophenyl)methanol
CID 135318671
[(4R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyloxolan-2-yl]methanol
CID 143731872

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
The IUPAC name of 4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide (CID 142750557) is 4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide.
What is the SMILES notation for 4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
The canonical SMILES for 4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide is CON(C)C(=O)C1CC(n2cc(F)c3c(Cl)ncnc32)C2OC(C)(C)OC12.
What is the InChIKey of 4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
The InChIKey is VOWOVPFFNYMNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O4/c1-17(2)26-12-8(16(24)22(3)25-4)5-10(13(12)27-17)23-6-9(19)11-14(18)20-7-21-15(11)23/h6-8,10,12-13H,5H2,1-4H3.
What are the key properties of 4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide?
4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide has a molecular weight of 398.82 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide is sourced from PubChem (CID 142750557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).