1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one

C14H15N7O2 — CID 165422356

IUPAC1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
SMILESO=c1[nH]nc2n1CC1(CCN(c3ncnc4[nH]ccc34)C1)OC2
InChIInChI=1S/C14H15N7O2/c22-13-19-18-10-5-23-14(7-21(10)13)2-4-20(6-14)12-9-1-3-15-11(9)16-8-17-12/h1,3,8H,2,4-7H2,(H,19,22)(H,15,16,17)
InChIKeyIBMXTVVDTXZVOX-UHFFFAOYSA-N
MW313.32 g/mol
LogP0.02
Rot. Bonds1

About 1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one

1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one (PubChem CID 165422356) has the molecular formula C14H15N7O2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one.

Molecular Properties

Compound Name1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
PubChem CID165422356
Molecular FormulaC14H15N7O2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
SMILESO=c1[nH]nc2n1CC1(CCN(c3ncnc4[nH]ccc34)C1)OC2
InChIInChI=1S/C14H15N7O2/c22-13-19-18-10-5-23-14(7-21(10)13)2-4-20(6-14)12-9-1-3-15-11(9)16-8-17-12/h1,3,8H,2,4-7H2,(H,19,22)(H,15,16,17)
InChIKeyIBMXTVVDTXZVOX-UHFFFAOYSA-N
XLogP0.02
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one with MolForge

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Related Compounds

7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 155953699
(5S)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95726431
1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
CID 176575619
1-methyl-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane
CID 90265129
(5S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[4.5]decane
CID 129267667
4-(2,7-diazaspiro[4.4]nonan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride
CID 141448659
3-(4-fluorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 167793802
4-(2,5-diazaspiro[3.4]octan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 141448679
4-(4,7-diazaspiro[2.6]nonan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 66653687
4-[4-methyl-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167866922
N-(cyanomethyl)-3-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 148664964
4-(3-ethyl-3-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 139004861

Frequently Asked Questions

What is the IUPAC name of 1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The IUPAC name of 1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one (CID 165422356) is 1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one.
What is the SMILES notation for 1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The canonical SMILES for 1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one is O=c1[nH]nc2n1CC1(CCN(c3ncnc4[nH]ccc34)C1)OC2.
What is the InChIKey of 1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The InChIKey is IBMXTVVDTXZVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O2/c22-13-19-18-10-5-23-14(7-21(10)13)2-4-20(6-14)12-9-1-3-15-11(9)16-8-17-12/h1,3,8H,2,4-7H2,(H,19,22)(H,15,16,17).
What are the key properties of 1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one has a molecular weight of 313.32 g/mol, XLogP of 0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one is sourced from PubChem (CID 165422356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).