(2R,3R,3aS,6S,6aR)-6-[(2-aminoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol

C24H25N5O3 — CID 146346262

IUPAC(2R,3R,3aS,6S,6aR)-6-[(2-aminoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](Cc3ccc4ccc(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIInChI=1S/C24H25N5O3/c1-13-17-7-9-29(22(17)27-12-26-13)23-20(30)24(31)8-6-16(21(24)32-23)10-14-2-3-15-4-5-19(25)28-18(15)11-14/h2-5,7,9,11-12,16,20-21,23,30-31H,6,8,10H2,1H3,(H2,25,28)/t16-,20-,21+,23+,24-/m0/s1
InChIKeyFVZMRHOWIQXBFP-RLZGZKAYSA-N
MW431.50 g/mol
LogP2.51
Rot. Bonds3

About (2R,3R,3aS,6S,6aR)-6-[(2-aminoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol

(2R,3R,3aS,6S,6aR)-6-[(2-aminoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol (PubChem CID 146346262) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is (2R,3R,3aS,6S,6aR)-6-[(2-aminoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol.

Molecular Properties

Compound Name(2R,3R,3aS,6S,6aR)-6-[(2-aminoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
PubChem CID146346262
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name(2R,3R,3aS,6S,6aR)-6-[(2-aminoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](Cc3ccc4ccc(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIInChI=1S/C24H25N5O3/c1-13-17-7-9-29(22(17)27-12-26-13)23-20(30)24(31)8-6-16(21(24)32-23)10-14-2-3-15-4-5-19(25)28-18(15)11-14/h2-5,7,9,11-12,16,20-21,23,30-31H,6,8,10H2,1H3,(H2,25,28)/t16-,20-,21+,23+,24-/m0/s1
InChIKeyFVZMRHOWIQXBFP-RLZGZKAYSA-N
XLogP2.51
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,3aS,6S,6aR)-6-[(2-aminoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6S,6aR)-6-[(2-aminoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?
The IUPAC name of (2R,3R,3aS,6S,6aR)-6-[(2-aminoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol (CID 146346262) is (2R,3R,3aS,6S,6aR)-6-[(2-aminoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol.
What is the SMILES notation for (2R,3R,3aS,6S,6aR)-6-[(2-aminoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?
The canonical SMILES for (2R,3R,3aS,6S,6aR)-6-[(2-aminoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@H](Cc3ccc4ccc(N)nc4c3)CC[C@]2(O)[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6S,6aR)-6-[(2-aminoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?
The InChIKey is FVZMRHOWIQXBFP-RLZGZKAYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-13-17-7-9-29(22(17)27-12-26-13)23-20(30)24(31)8-6-16(21(24)32-23)10-14-2-3-15-4-5-19(25)28-18(15)11-14/h2-5,7,9,11-12,16,20-21,23,30-31H,6,8,10H2,1H3,(H2,25,28)/t16-,20-,21+,23+,24-/m0/s1.
What are the key properties of (2R,3R,3aS,6S,6aR)-6-[(2-aminoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?
(2R,3R,3aS,6S,6aR)-6-[(2-aminoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol has a molecular weight of 431.50 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6S,6aR)-6-[(2-aminoquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol is sourced from PubChem (CID 146346262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).