7-[(3aS,4R,6S,6aR)-6-[(8-ethyl-8-azaspiro[4.5]dec-3-en-4-yl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C26H37N5O2 — CID 130418664

IUPAC7-[(3aS,4R,6S,6aR)-6-[(8-ethyl-8-azaspiro[4.5]dec-3-en-4-yl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCN1CCC2(CCC=C2C[C@H]2C[C@@H](n3ccc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@H]23)CC1
InChIInChI=1S/C26H37N5O2/c1-4-30-12-9-26(10-13-30)8-5-6-18(26)14-17-15-20(22-21(17)32-25(2,3)33-22)31-11-7-19-23(27)28-16-29-24(19)31/h6-7,11,16-17,20-22H,4-5,8-10,12-15H2,1-3H3,(H2,27,28,29)/t17-,20+,21+,22-/m0/s1
InChIKeyVTYMILLVQHRCPK-UPZYVNNASA-N
MW451.62 g/mol
LogP4.31
Rot. Bonds4

About 7-[(3aS,4R,6S,6aR)-6-[(8-ethyl-8-azaspiro[4.5]dec-3-en-4-yl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aS,4R,6S,6aR)-6-[(8-ethyl-8-azaspiro[4.5]dec-3-en-4-yl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 130418664) has the molecular formula C26H37N5O2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 7-[(3aS,4R,6S,6aR)-6-[(8-ethyl-8-azaspiro[4.5]dec-3-en-4-yl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aS,4R,6S,6aR)-6-[(8-ethyl-8-azaspiro[4.5]dec-3-en-4-yl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID130418664
Molecular FormulaC26H37N5O2
Molecular Weight451.62 g/mol
Exact Mass451.29
IUPAC Name7-[(3aS,4R,6S,6aR)-6-[(8-ethyl-8-azaspiro[4.5]dec-3-en-4-yl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCN1CCC2(CCC=C2C[C@H]2C[C@@H](n3ccc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@H]23)CC1
InChIInChI=1S/C26H37N5O2/c1-4-30-12-9-26(10-13-30)8-5-6-18(26)14-17-15-20(22-21(17)32-25(2,3)33-22)31-11-7-19-23(27)28-16-29-24(19)31/h6-7,11,16-17,20-22H,4-5,8-10,12-15H2,1-3H3,(H2,27,28,29)/t17-,20+,21+,22-/m0/s1
InChIKeyVTYMILLVQHRCPK-UPZYVNNASA-N
XLogP4.31
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[(3aS,4R,6S,6aR)-6-[(8-ethyl-8-azaspiro[4.5]dec-3-en-4-yl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

7-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-prop-2-enyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134416984
7-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(4-pyridin-2-ylbutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 139449548
7-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-(5,6,7,8-tetrahydroquinolin-4-yloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 175155949
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(quinolin-7-yloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637992
7-[(3aS,4R,6aR)-2,2-dimethyl-6-[(2-propyl-5,6,7,8-tetrahydroquinolin-4-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 175360773
7-[(3aS,4R,6S,6aR)-6-[2-(3-chloroquinolin-7-yl)ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126638012
tert-butyl 1-[[(3aS,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 130418941
[(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
[(3aS,4R,6R,6aR)-4-(4-aminopyrrolo[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 135318307
8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]butyl]quinolin-3-amine
CID 162490553
7-[2-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-[(E)-2-ethoxyethenyl]quinolin-2-amine
CID 164710872

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6S,6aR)-6-[(8-ethyl-8-azaspiro[4.5]dec-3-en-4-yl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aS,4R,6S,6aR)-6-[(8-ethyl-8-azaspiro[4.5]dec-3-en-4-yl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 130418664) is 7-[(3aS,4R,6S,6aR)-6-[(8-ethyl-8-azaspiro[4.5]dec-3-en-4-yl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aS,4R,6S,6aR)-6-[(8-ethyl-8-azaspiro[4.5]dec-3-en-4-yl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aS,4R,6S,6aR)-6-[(8-ethyl-8-azaspiro[4.5]dec-3-en-4-yl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CCN1CCC2(CCC=C2C[C@H]2C[C@@H](n3ccc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@H]23)CC1.
What is the InChIKey of 7-[(3aS,4R,6S,6aR)-6-[(8-ethyl-8-azaspiro[4.5]dec-3-en-4-yl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VTYMILLVQHRCPK-UPZYVNNASA-N. The full InChI is InChI=1S/C26H37N5O2/c1-4-30-12-9-26(10-13-30)8-5-6-18(26)14-17-15-20(22-21(17)32-25(2,3)33-22)31-11-7-19-23(27)28-16-29-24(19)31/h6-7,11,16-17,20-22H,4-5,8-10,12-15H2,1-3H3,(H2,27,28,29)/t17-,20+,21+,22-/m0/s1.
What are the key properties of 7-[(3aS,4R,6S,6aR)-6-[(8-ethyl-8-azaspiro[4.5]dec-3-en-4-yl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aS,4R,6S,6aR)-6-[(8-ethyl-8-azaspiro[4.5]dec-3-en-4-yl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 451.62 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4R,6S,6aR)-6-[(8-ethyl-8-azaspiro[4.5]dec-3-en-4-yl)methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 130418664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).