(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol

C25H27FN6O2 — CID 156510960

IUPAC(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
SMILESCc1cn([C@@H]2C[C@@H]3[C@H](Cc4ccc5cc(F)c(N)nc5c4)CC[C@]3(O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C25H27FN6O2/c1-12-10-32(24-20(12)23(28)29-11-30-24)19-9-16-14(4-5-25(16,34)21(19)33)6-13-2-3-15-8-17(26)22(27)31-18(15)7-13/h2-3,7-8,10-11,14,16,19,21,33-34H,4-6,9H2,1H3,(H2,27,31)(H2,28,29,30)/t14-,16+,19+,21-,25+/m0/s1
InChIKeyHILIYWFGCWPGAC-UJXXXPMXSA-N
MW462.53 g/mol
LogP2.90
Rot. Bonds3

About (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol

(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol (PubChem CID 156510960) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol.

Molecular Properties

Compound Name(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
PubChem CID156510960
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
SMILESCc1cn([C@@H]2C[C@@H]3[C@H](Cc4ccc5cc(F)c(N)nc5c4)CC[C@]3(O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C25H27FN6O2/c1-12-10-32(24-20(12)23(28)29-11-30-24)19-9-16-14(4-5-25(16,34)21(19)33)6-13-2-3-15-8-17(26)22(27)31-18(15)7-13/h2-3,7-8,10-11,14,16,19,21,33-34H,4-6,9H2,1H3,(H2,27,31)(H2,28,29,30)/t14-,16+,19+,21-,25+/m0/s1
InChIKeyHILIYWFGCWPGAC-UJXXXPMXSA-N
XLogP2.90
TPSA136.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol with MolForge

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Related Compounds

Onametostat
CID 126637809
Prmt5-IN-15
CID 155899161
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 126638123
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2-aminoquinolin-7-yl)ethyl]cyclopentane-1,2-diol
CID 126638557
(1S,2R,3S,5R)-3-[4-(6-amino-2-pyridinyl)butyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 134416650
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol
CID 134416983
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dimethylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol
CID 139449442
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(6-fluoro-3-methylimidazo[1,2-a]pyridin-7-yl)ethyl]cyclopentane-1,2-diol
CID 139449552
(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
(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-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 146346302
(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-methylquinolin-7-yl)methyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 146346395
(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
CID 156503431

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?
The IUPAC name of (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol (CID 156510960) is (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol.
What is the SMILES notation for (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?
The canonical SMILES for (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol is Cc1cn([C@@H]2C[C@@H]3[C@H](Cc4ccc5cc(F)c(N)nc5c4)CC[C@]3(O)[C@H]2O)c2ncnc(N)c12.
What is the InChIKey of (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?
The InChIKey is HILIYWFGCWPGAC-UJXXXPMXSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-12-10-32(24-20(12)23(28)29-11-30-24)19-9-16-14(4-5-25(16,34)21(19)33)6-13-2-3-15-8-17(26)22(27)31-18(15)7-13/h2-3,7-8,10-11,14,16,19,21,33-34H,4-6,9H2,1H3,(H2,27,31)(H2,28,29,30)/t14-,16+,19+,21-,25+/m0/s1.
What are the key properties of (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol?
(1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol has a molecular weight of 462.53 g/mol, XLogP of 2.90, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aR,4S,6aR)-4-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol is sourced from PubChem (CID 156510960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).