tert-butyl N-[2-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-N-[2-(2H-triazol-4-yl)ethylamino]carbamate

About tert-butyl N-[2-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-N-[2-(2H-triazol-4-yl)ethylamino]carbamate

tert-butyl N-[2-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-N-[2-(2H-triazol-4-yl)ethylamino]carbamate (PubChem CID 151503387) has the molecular formula C26H33N9O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-N-[2-(2H-triazol-4-yl)ethylamino]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[2-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-N-[2-(2H-triazol-4-yl)ethylamino]carbamate
PubChem CID	151503387
Molecular Formula	C26H33N9O3
Molecular Weight	519.61 g/mol
Exact Mass	519.27
IUPAC Name	tert-butyl N-[2-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-N-[2-(2H-triazol-4-yl)ethylamino]carbamate
SMILES	CC(C)(C)OC(=O)N(CC(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1)NCCc1cn[nH]n1
InChI	InChI=1S/C26H33N9O3/c1-26(2,3)38-25(37)35(29-9-8-20-13-28-33-32-20)16-23(36)34-14-19-12-27-24(31-22(19)15-34)30-21-10-17-6-4-5-7-18(17)11-21/h4-7,12-13,21,29H,8-11,14-16H2,1-3H3,(H,27,30,31)(H,28,32,33)
InChIKey	PQXCOYBTRSKHJK-UHFFFAOYSA-N
XLogP	2.00
TPSA	141.26 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-N-[2-(2H-triazol-4-yl)ethylamino]carbamate?

The IUPAC name of tert-butyl N-[2-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-N-[2-(2H-triazol-4-yl)ethylamino]carbamate (CID 151503387) is tert-butyl N-[2-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-N-[2-(2H-triazol-4-yl)ethylamino]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-N-[2-(2H-triazol-4-yl)ethylamino]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-N-[2-(2H-triazol-4-yl)ethylamino]carbamate is CC(C)(C)OC(=O)N(CC(=O)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1)NCCc1cn[nH]n1.

What is the InChIKey of tert-butyl N-[2-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-N-[2-(2H-triazol-4-yl)ethylamino]carbamate?

The InChIKey is PQXCOYBTRSKHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O3/c1-26(2,3)38-25(37)35(29-9-8-20-13-28-33-32-20)16-23(36)34-14-19-12-27-24(31-22(19)15-34)30-21-10-17-6-4-5-7-18(17)11-21/h4-7,12-13,21,29H,8-11,14-16H2,1-3H3,(H,27,30,31)(H,28,32,33).

What are the key properties of tert-butyl N-[2-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-N-[2-(2H-triazol-4-yl)ethylamino]carbamate?

tert-butyl N-[2-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-N-[2-(2H-triazol-4-yl)ethylamino]carbamate has a molecular weight of 519.61 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl]-N-[2-(2H-triazol-4-yl)ethylamino]carbamate is sourced from PubChem (CID 151503387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).