(3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C14H17N5O — CID 138386678

IUPAC(3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCN1CC[C@@H]2CN(c3ncnc4[nH]ccc34)C[C@@H]2C1=O
InChIInChI=1S/C14H17N5O/c1-18-5-3-9-6-19(7-11(9)14(18)20)13-10-2-4-15-12(10)16-8-17-13/h2,4,8-9,11H,3,5-7H2,1H3,(H,15,16,17)/t9-,11+/m1/s1
InChIKeyAOEBJOWKDATBGJ-KOLCDFICSA-N
MW271.32 g/mol
LogP0.87
Rot. Bonds1

About (3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 138386678) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is (3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID138386678
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name(3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCN1CC[C@@H]2CN(c3ncnc4[nH]ccc34)C[C@@H]2C1=O
InChIInChI=1S/C14H17N5O/c1-18-5-3-9-6-19(7-11(9)14(18)20)13-10-2-4-15-12(10)16-8-17-13/h2,4,8-9,11H,3,5-7H2,1H3,(H,15,16,17)/t9-,11+/m1/s1
InChIKeyAOEBJOWKDATBGJ-KOLCDFICSA-N
XLogP0.87
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Related Compounds

4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 146089042
2,6-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
CID 18008420
2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
CID 166235530
1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 139013262
(1S,5R)-9-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155912657
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
4-(4-cyclopropylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 155974317
5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile
CID 135251014
4-(4-methylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 110873280
3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1H-imidazol-2-one
CID 174680205
4-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 146084212

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 138386678) is (3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is CN1CC[C@@H]2CN(c3ncnc4[nH]ccc34)C[C@@H]2C1=O.
What is the InChIKey of (3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is AOEBJOWKDATBGJ-KOLCDFICSA-N. The full InChI is InChI=1S/C14H17N5O/c1-18-5-3-9-6-19(7-11(9)14(18)20)13-10-2-4-15-12(10)16-8-17-13/h2,4,8-9,11H,3,5-7H2,1H3,(H,15,16,17)/t9-,11+/m1/s1.
What are the key properties of (3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 271.32 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 138386678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).