4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide

C21H23FN6O3 — CID 156889771

IUPAC4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)cc1Nc1ncc2c(n1)n(C1C[C@@H]3COC[C@H]3C1)c(=O)n2C
InChIInChI=1S/C21H23FN6O3/c1-10-3-14(18(23)29)15(22)6-16(10)25-20-24-7-17-19(26-20)28(21(30)27(17)2)13-4-11-8-31-9-12(11)5-13/h3,6-7,11-13H,4-5,8-9H2,1-2H3,(H2,23,29)(H,24,25,26)/t11-,12-/m1/s1
InChIKeySSEHMUCSLZLPAB-VXGBXAGGSA-N
MW426.45 g/mol
LogP2.02
Rot. Bonds4

About 4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide

4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide (PubChem CID 156889771) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound Name4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
PubChem CID156889771
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)cc1Nc1ncc2c(n1)n(C1C[C@@H]3COC[C@H]3C1)c(=O)n2C
InChIInChI=1S/C21H23FN6O3/c1-10-3-14(18(23)29)15(22)6-16(10)25-20-24-7-17-19(26-20)28(21(30)27(17)2)13-4-11-8-31-9-12(11)5-13/h3,6-7,11-13H,4-5,8-9H2,1-2H3,(H2,23,29)(H,24,25,26)/t11-,12-/m1/s1
InChIKeySSEHMUCSLZLPAB-VXGBXAGGSA-N
XLogP2.02
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide?
The IUPAC name of 4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide (CID 156889771) is 4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide.
What is the SMILES notation for 4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide?
The canonical SMILES for 4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide is Cc1cc(C(N)=O)c(F)cc1Nc1ncc2c(n1)n(C1C[C@@H]3COC[C@H]3C1)c(=O)n2C.
What is the InChIKey of 4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide?
The InChIKey is SSEHMUCSLZLPAB-VXGBXAGGSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-10-3-14(18(23)29)15(22)6-16(10)25-20-24-7-17-19(26-20)28(21(30)27(17)2)13-4-11-8-31-9-12(11)5-13/h3,6-7,11-13H,4-5,8-9H2,1-2H3,(H2,23,29)(H,24,25,26)/t11-,12-/m1/s1.
What are the key properties of 4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide?
4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide has a molecular weight of 426.45 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 156889771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).