(1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol

C16H19N3O2 — CID 170391836

IUPAC(1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol
SMILESCc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@H]2C[C@H](O)CC=C21
InChIInChI=1S/C16H19N3O2/c1-9-11-4-5-19(16(11)18-8-17-9)14-7-15(21)13-6-10(20)2-3-12(13)14/h3-5,8,10,13-15,20-21H,2,6-7H2,1H3/t10-,13+,14+,15+/m1/s1
InChIKeyDWYYTYGWSCVKIE-KJEVXHAQSA-N
MW285.35 g/mol
LogP1.74
Rot. Bonds1

About (1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol

(1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol (PubChem CID 170391836) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol.

Molecular Properties

Compound Name(1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol
PubChem CID170391836
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol
SMILESCc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@H]2C[C@H](O)CC=C21
InChIInChI=1S/C16H19N3O2/c1-9-11-4-5-19(16(11)18-8-17-9)14-7-15(21)13-6-10(20)2-3-12(13)14/h3-5,8,10,13-15,20-21H,2,6-7H2,1H3/t10-,13+,14+,15+/m1/s1
InChIKeyDWYYTYGWSCVKIE-KJEVXHAQSA-N
XLogP1.74
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol with MolForge

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Related Compounds

bis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate
CID 138521086
7-(3-ethenylcyclopentyl)-4-methylpyrrolo[2,3-d]pyrimidine
CID 138748394
4,7-dimethylpyrrolo[2,3-d]pyrimidine
CID 58526542
2-[cyclopropyl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139538535
[(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate
CID 58944623
[(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate
CID 58944575
(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 137479755
5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
CID 122522223
(1S,2R,3aR,4S,6aR)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-triphenylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
CID 156705334
[3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopenten-1-yl]methanol;propane-2,2-diol
CID 155738609
(2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488576
2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139538489

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol?
The IUPAC name of (1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol (CID 170391836) is (1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol.
What is the SMILES notation for (1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol?
The canonical SMILES for (1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol is Cc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@H]2C[C@H](O)CC=C21.
What is the InChIKey of (1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol?
The InChIKey is DWYYTYGWSCVKIE-KJEVXHAQSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-9-11-4-5-19(16(11)18-8-17-9)14-7-15(21)13-6-10(20)2-3-12(13)14/h3-5,8,10,13-15,20-21H,2,6-7H2,1H3/t10-,13+,14+,15+/m1/s1.
What are the key properties of (1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol?
(1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol has a molecular weight of 285.35 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R,7aS)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,5,6,7,7a-hexahydro-1H-indene-1,6-diol is sourced from PubChem (CID 170391836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).