8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]butyl]quinolin-2-amine

C28H34N6O — CID 166868302

IUPAC8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]butyl]quinolin-2-amine
SMILESCC1(C)C[C@@H]2[C@H](O1)[C@@H](CCCCc1cccc3ccc(N)nc13)C[C@H]2n1ccc2c(N)ncnc21
InChIInChI=1S/C28H34N6O/c1-28(2)15-21-22(34-13-12-20-26(30)31-16-32-27(20)34)14-19(25(21)35-28)7-4-3-6-17-8-5-9-18-10-11-23(29)33-24(17)18/h5,8-13,16,19,21-22,25H,3-4,6-7,14-15H2,1-2H3,(H2,29,33)(H2,30,31,32)/t19-,21-,22+,25+/m0/s1
InChIKeyNXQMNQKODKTMCM-KUQPJALBSA-N
MW470.62 g/mol
LogP5.30
Rot. Bonds6

About 8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]butyl]quinolin-2-amine

8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]butyl]quinolin-2-amine (PubChem CID 166868302) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is 8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]butyl]quinolin-2-amine.

Molecular Properties

Compound Name8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]butyl]quinolin-2-amine
PubChem CID166868302
Molecular FormulaC28H34N6O
Molecular Weight470.62 g/mol
Exact Mass470.28
IUPAC Name8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]butyl]quinolin-2-amine
SMILESCC1(C)C[C@@H]2[C@H](O1)[C@@H](CCCCc1cccc3ccc(N)nc13)C[C@H]2n1ccc2c(N)ncnc21
InChIInChI=1S/C28H34N6O/c1-28(2)15-21-22(34-13-12-20-26(30)31-16-32-27(20)34)14-19(25(21)35-28)7-4-3-6-17-8-5-9-18-10-11-23(29)33-24(17)18/h5,8-13,16,19,21-22,25H,3-4,6-7,14-15H2,1-2H3,(H2,29,33)(H2,30,31,32)/t19-,21-,22+,25+/m0/s1
InChIKeyNXQMNQKODKTMCM-KUQPJALBSA-N
XLogP5.30
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]butyl]quinolin-2-amine with MolForge

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Related Compounds

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-[(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-[(3aR,4S,6R,6aR)-4-[2-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-2-yl)ethyl]-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 139449577
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-(8-aminoquinolin-3-yl)butyl]cyclopentane-1,2-diol
CID 134416886
trans-(1S,2R)-2-[2-(2-amino-8-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol
CID 174020125
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
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
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol
CID 139449593
7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]quinolin-2-amine
CID 178089050
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-[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
7-[(3aS,4S,6R,6aS)-4-ethenyl-4-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155165020

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]butyl]quinolin-2-amine?
The IUPAC name of 8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]butyl]quinolin-2-amine (CID 166868302) is 8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]butyl]quinolin-2-amine.
What is the SMILES notation for 8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]butyl]quinolin-2-amine?
The canonical SMILES for 8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]butyl]quinolin-2-amine is CC1(C)C[C@@H]2[C@H](O1)[C@@H](CCCCc1cccc3ccc(N)nc13)C[C@H]2n1ccc2c(N)ncnc21.
What is the InChIKey of 8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]butyl]quinolin-2-amine?
The InChIKey is NXQMNQKODKTMCM-KUQPJALBSA-N. The full InChI is InChI=1S/C28H34N6O/c1-28(2)15-21-22(34-13-12-20-26(30)31-16-32-27(20)34)14-19(25(21)35-28)7-4-3-6-17-8-5-9-18-10-11-23(29)33-24(17)18/h5,8-13,16,19,21-22,25H,3-4,6-7,14-15H2,1-2H3,(H2,29,33)(H2,30,31,32)/t19-,21-,22+,25+/m0/s1.
What are the key properties of 8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]butyl]quinolin-2-amine?
8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]butyl]quinolin-2-amine has a molecular weight of 470.62 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]butyl]quinolin-2-amine is sourced from PubChem (CID 166868302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).