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

C22H27N7O2 — CID 166878676

IUPAC1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2,3-dihydro-1H-triazol-4-yl)ethoxy]propan-1-one
SMILESCC(OCCC1=CNNN1)C(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1
InChIInChI=1S/C22H27N7O2/c1-14(31-7-6-18-11-24-28-27-18)21(30)29-12-17-10-23-22(26-20(17)13-29)25-19-8-15-4-2-3-5-16(15)9-19/h2-5,10-11,14,19,24,27-28H,6-9,12-13H2,1H3,(H,23,25,26)
InChIKeyFZDHGZSUGWZYMN-UHFFFAOYSA-N
MW421.51 g/mol
LogP1.15
Rot. Bonds7

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

1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2,3-dihydro-1H-triazol-4-yl)ethoxy]propan-1-one (PubChem CID 166878676) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 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-(2,3-dihydro-1H-triazol-4-yl)ethoxy]propan-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-(2,3-dihydro-1H-triazol-4-yl)ethoxy]propan-1-one
PubChem CID166878676
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2,3-dihydro-1H-triazol-4-yl)ethoxy]propan-1-one
SMILESCC(OCCC1=CNNN1)C(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1
InChIInChI=1S/C22H27N7O2/c1-14(31-7-6-18-11-24-28-27-18)21(30)29-12-17-10-23-22(26-20(17)13-29)25-19-8-15-4-2-3-5-16(15)9-19/h2-5,10-11,14,19,24,27-28H,6-9,12-13H2,1H3,(H,23,25,26)
InChIKeyFZDHGZSUGWZYMN-UHFFFAOYSA-N
XLogP1.15
TPSA103.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2,3-dihydro-1H-triazol-4-yl)ethoxy]propan-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-(2,3-dihydro-1H-triazol-4-yl)ethoxy]propan-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-(2,3-dihydro-1H-triazol-4-yl)ethoxy]propan-1-one (CID 166878676) is 1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2,3-dihydro-1H-triazol-4-yl)ethoxy]propan-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-(2,3-dihydro-1H-triazol-4-yl)ethoxy]propan-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-(2,3-dihydro-1H-triazol-4-yl)ethoxy]propan-1-one is CC(OCCC1=CNNN1)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-(2,3-dihydro-1H-triazol-4-yl)ethoxy]propan-1-one?
The InChIKey is FZDHGZSUGWZYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-14(31-7-6-18-11-24-28-27-18)21(30)29-12-17-10-23-22(26-20(17)13-29)25-19-8-15-4-2-3-5-16(15)9-19/h2-5,10-11,14,19,24,27-28H,6-9,12-13H2,1H3,(H,23,25,26).
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-(2,3-dihydro-1H-triazol-4-yl)ethoxy]propan-1-one?
1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[2-(2,3-dihydro-1H-triazol-4-yl)ethoxy]propan-1-one has a molecular weight of 421.51 g/mol, XLogP of 1.15, 7 rotatable bonds, 4 hydrogen bond donors, and 8 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-(2,3-dihydro-1H-triazol-4-yl)ethoxy]propan-1-one is sourced from PubChem (CID 166878676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).