(3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C19H27N5O — CID 172668524

IUPAC(3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCn1ccc2c(N3C[C@H]4C[C@@H](N5CCCC5)[C@H](O)C[C@H]4C3)ncnc21
InChIInChI=1S/C19H27N5O/c1-22-7-4-15-18(22)20-12-21-19(15)24-10-13-8-16(23-5-2-3-6-23)17(25)9-14(13)11-24/h4,7,12-14,16-17,25H,2-3,5-6,8-11H2,1H3/t13-,14+,16-,17-/m1/s1
InChIKeyOVBWZWWZTBKVNI-YALNPMBYSA-N
MW341.46 g/mol
LogP1.64
Rot. Bonds2

About (3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172668524) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172668524
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name(3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCn1ccc2c(N3C[C@H]4C[C@@H](N5CCCC5)[C@H](O)C[C@H]4C3)ncnc21
InChIInChI=1S/C19H27N5O/c1-22-7-4-15-18(22)20-12-21-19(15)24-10-13-8-16(23-5-2-3-6-23)17(25)9-14(13)11-24/h4,7,12-14,16-17,25H,2-3,5-6,8-11H2,1H3/t13-,14+,16-,17-/m1/s1
InChIKeyOVBWZWWZTBKVNI-YALNPMBYSA-N
XLogP1.64
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

(3aR,5R,6R,7aS)-6-(2-methoxyphenoxy)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172671084
4-[3-(difluoromethyl)azetidin-1-yl]-7-methylpyrrolo[2,3-d]pyrimidine
CID 171994855
7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine
CID 165435618
[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800283
7-methyl-4-(4-phenylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidine
CID 110874977
N-methyl-N-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]cyclopropanecarboxamide
CID 166602904
N-tert-butyl-1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 166602271
4-[4-(difluoromethyl)piperidin-1-yl]-7-methylpyrrolo[2,3-d]pyrimidine
CID 166602226
N-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]cyclopropanecarboxamide
CID 163357688
(3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661496
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172910809
N-methyl-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)morpholine-2-carboxamide
CID 166602309

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172668524) is (3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cn1ccc2c(N3C[C@H]4C[C@@H](N5CCCC5)[C@H](O)C[C@H]4C3)ncnc21.
What is the InChIKey of (3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is OVBWZWWZTBKVNI-YALNPMBYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-22-7-4-15-18(22)20-12-21-19(15)24-10-13-8-16(23-5-2-3-6-23)17(25)9-14(13)11-24/h4,7,12-14,16-17,25H,2-3,5-6,8-11H2,1H3/t13-,14+,16-,17-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 341.46 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172668524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).