[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone

C19H20N6O — CID 56967447

IUPAC[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC[C@@H]2[C@H]1CCN2c1ncnc2[nH]ccc12
InChIInChI=1S/C19H20N6O/c26-19(13-3-7-20-8-4-13)25-10-1-2-15-16(25)6-11-24(15)18-14-5-9-21-17(14)22-12-23-18/h3-5,7-9,12,15-16H,1-2,6,10-11H2,(H,21,22,23)/t15-,16-/m1/s1
InChIKeyOTAFPMHIKCUWPA-HZPDHXFCSA-N
MW348.41 g/mol
LogP2.24
Rot. Bonds2

About [(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone

[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone (PubChem CID 56967447) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is [(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone
PubChem CID56967447
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC[C@@H]2[C@H]1CCN2c1ncnc2[nH]ccc12
InChIInChI=1S/C19H20N6O/c26-19(13-3-7-20-8-4-13)25-10-1-2-15-16(25)6-11-24(15)18-14-5-9-21-17(14)22-12-23-18/h3-5,7-9,12,15-16H,1-2,6,10-11H2,(H,21,22,23)/t15-,16-/m1/s1
InChIKeyOTAFPMHIKCUWPA-HZPDHXFCSA-N
XLogP2.24
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone
CID 56967258
1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone
CID 56967143
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide
CID 158942774
pyridin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone
CID 66653851
2-methoxy-3-prop-1-enyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-(trifluoromethyl)hexa-3,5-dien-1-one
CID 123721690
4-(2-methylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 67251949
1H-indol-4-yl-[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1a,3,3a,5,6,7,7a,7b-octahydro-1H-cyclopropa[f][1,7]naphthyridin-4-yl]methanone
CID 123372533
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid
CID 137357984
2-methyl-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 118133331
[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 79546610
[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
CID 136553707

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone (CID 56967447) is [(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCC[C@@H]2[C@H]1CCN2c1ncnc2[nH]ccc12.
What is the InChIKey of [(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone?
The InChIKey is OTAFPMHIKCUWPA-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H20N6O/c26-19(13-3-7-20-8-4-13)25-10-1-2-15-16(25)6-11-24(15)18-14-5-9-21-17(14)22-12-23-18/h3-5,7-9,12,15-16H,1-2,6,10-11H2,(H,21,22,23)/t15-,16-/m1/s1.
What are the key properties of [(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone?
[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone has a molecular weight of 348.41 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 56967447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).