1-[(3aS,4R,6S,6aR)-6-[(4-chlorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C20H22ClN5O2 — CID 135319118

IUPAC1-[(3aS,4R,6S,6aR)-6-[(4-chlorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@@H](Cc3ccc(Cl)cc3)C[C@@H](n3ncc4c(N)ncnc43)[C@@H]2O1
InChIInChI=1S/C20H22ClN5O2/c1-20(2)27-16-12(7-11-3-5-13(21)6-4-11)8-15(17(16)28-20)26-19-14(9-25-26)18(22)23-10-24-19/h3-6,9-10,12,15-17H,7-8H2,1-2H3,(H2,22,23,24)/t12-,15+,16+,17-/m0/s1
InChIKeyNRUBBSQYOXTSDS-DXEWXGHRSA-N
MW399.88 g/mol
LogP3.39
Rot. Bonds3

About 1-[(3aS,4R,6S,6aR)-6-[(4-chlorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[(3aS,4R,6S,6aR)-6-[(4-chlorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 135319118) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-[(3aS,4R,6S,6aR)-6-[(4-chlorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[(3aS,4R,6S,6aR)-6-[(4-chlorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID135319118
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name1-[(3aS,4R,6S,6aR)-6-[(4-chlorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@@H](Cc3ccc(Cl)cc3)C[C@@H](n3ncc4c(N)ncnc43)[C@@H]2O1
InChIInChI=1S/C20H22ClN5O2/c1-20(2)27-16-12(7-11-3-5-13(21)6-4-11)8-15(17(16)28-20)26-19-14(9-25-26)18(22)23-10-24-19/h3-6,9-10,12,15-17H,7-8H2,1-2H3,(H2,22,23,24)/t12-,15+,16+,17-/m0/s1
InChIKeyNRUBBSQYOXTSDS-DXEWXGHRSA-N
XLogP3.39
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3aS,4R,6S,6aR)-6-[(4-chlorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6S,6aR)-6-[(4-chlorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[(3aS,4R,6S,6aR)-6-[(4-chlorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 135319118) is 1-[(3aS,4R,6S,6aR)-6-[(4-chlorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[(3aS,4R,6S,6aR)-6-[(4-chlorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[(3aS,4R,6S,6aR)-6-[(4-chlorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is CC1(C)O[C@@H]2[C@@H](Cc3ccc(Cl)cc3)C[C@@H](n3ncc4c(N)ncnc43)[C@@H]2O1.
What is the InChIKey of 1-[(3aS,4R,6S,6aR)-6-[(4-chlorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NRUBBSQYOXTSDS-DXEWXGHRSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-20(2)27-16-12(7-11-3-5-13(21)6-4-11)8-15(17(16)28-20)26-19-14(9-25-26)18(22)23-10-24-19/h3-6,9-10,12,15-17H,7-8H2,1-2H3,(H2,22,23,24)/t12-,15+,16+,17-/m0/s1.
What are the key properties of 1-[(3aS,4R,6S,6aR)-6-[(4-chlorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[(3aS,4R,6S,6aR)-6-[(4-chlorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 399.88 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,6S,6aR)-6-[(4-chlorophenyl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 135319118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).