[(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

C20H22N6O2 — CID 56967258

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]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone
SMILESO=C(c1ncoc1C1CC1)N1CCC[C@@H]2[C@H]1CCN2c1ncnc2[nH]ccc12
InChIInChI=1S/C20H22N6O2/c27-20(16-17(12-3-4-12)28-11-24-16)26-8-1-2-14-15(26)6-9-25(14)19-13-5-7-21-18(13)22-10-23-19/h5,7,10-12,14-15H,1-4,6,8-9H2,(H,21,22,23)/t14-,15-/m1/s1
InChIKeyMIBRKZHEXNRHBY-HUUCEWRRSA-N
MW378.44 g/mol
LogP2.71
Rot. Bonds3

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]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone

[(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 (PubChem CID 56967258) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 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]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone.

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]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone
PubChem CID56967258
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
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]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone
SMILESO=C(c1ncoc1C1CC1)N1CCC[C@@H]2[C@H]1CCN2c1ncnc2[nH]ccc12
InChIInChI=1S/C20H22N6O2/c27-20(16-17(12-3-4-12)28-11-24-16)26-8-1-2-14-15(26)6-9-25(14)19-13-5-7-21-18(13)22-10-23-19/h5,7,10-12,14-15H,1-4,6,8-9H2,(H,21,22,23)/t14-,15-/m1/s1
InChIKeyMIBRKZHEXNRHBY-HUUCEWRRSA-N
XLogP2.71
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone 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]-pyridin-4-ylmethanone
CID 56967447
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
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
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
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-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
CID 136553707
[3-(cyclopropylmethyl)morpholin-4-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
CID 136566415
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 146014294
pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone
CID 95556169

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]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone?
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]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone (CID 56967258) 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]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone.
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]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone?
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]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone is O=C(c1ncoc1C1CC1)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]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone?
The InChIKey is MIBRKZHEXNRHBY-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H22N6O2/c27-20(16-17(12-3-4-12)28-11-24-16)26-8-1-2-14-15(26)6-9-25(14)19-13-5-7-21-18(13)22-10-23-19/h5,7,10-12,14-15H,1-4,6,8-9H2,(H,21,22,23)/t14-,15-/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]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone?
[(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 has a molecular weight of 378.44 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]-(5-cyclopropyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 56967258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).