1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]butan-1-one

C23H27N7O2 — CID 175206336

IUPAC1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]butan-1-one
SMILESCCC(OCCc1cn[nH]n1)C(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1
InChIInChI=1S/C23H27N7O2/c1-2-21(32-8-7-18-12-25-29-28-18)22(31)30-13-17-11-24-23(27-20(17)14-30)26-19-9-15-5-3-4-6-16(15)10-19/h3-6,11-12,19,21H,2,7-10,13-14H2,1H3,(H,24,26,27)(H,25,28,29)
InChIKeyQIIZZNAISGSRMX-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.05
Rot. Bonds8

About 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]butan-1-one

1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]butan-1-one (PubChem CID 175206336) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]butan-1-one.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]butan-1-one
PubChem CID175206336
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]butan-1-one
SMILESCCC(OCCc1cn[nH]n1)C(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1
InChIInChI=1S/C23H27N7O2/c1-2-21(32-8-7-18-12-25-29-28-18)22(31)30-13-17-11-24-23(27-20(17)14-30)26-19-9-15-5-3-4-6-16(15)10-19/h3-6,11-12,19,21H,2,7-10,13-14H2,1H3,(H,24,26,27)(H,25,28,29)
InChIKeyQIIZZNAISGSRMX-UHFFFAOYSA-N
XLogP2.05
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]butan-1-one?
The IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]butan-1-one (CID 175206336) is 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]butan-1-one.
What is the SMILES notation for 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]butan-1-one?
The canonical SMILES for 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]butan-1-one is CCC(OCCc1cn[nH]n1)C(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1.
What is the InChIKey of 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]butan-1-one?
The InChIKey is QIIZZNAISGSRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-2-21(32-8-7-18-12-25-29-28-18)22(31)30-13-17-11-24-23(27-20(17)14-30)26-19-9-15-5-3-4-6-16(15)10-19/h3-6,11-12,19,21H,2,7-10,13-14H2,1H3,(H,24,26,27)(H,25,28,29).
What are the key properties of 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]butan-1-one?
1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]butan-1-one has a molecular weight of 433.52 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]butan-1-one is sourced from PubChem (CID 175206336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).