tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C26H27FN6O2 — CID 146409447

IUPACtert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3cncc(F)c3)nc(NCCc3c[nH]c4ccccc34)c2C1
InChIInChI=1S/C26H27FN6O2/c1-26(2,3)35-25(34)33-14-20-22(15-33)31-23(17-10-18(27)13-28-11-17)32-24(20)29-9-8-16-12-30-21-7-5-4-6-19(16)21/h4-7,10-13,30H,8-9,14-15H2,1-3H3,(H,29,31,32)
InChIKeyKIGLQJDAULISAA-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.06
Rot. Bonds5

About tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 146409447) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID146409447
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Nametert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3cncc(F)c3)nc(NCCc3c[nH]c4ccccc34)c2C1
InChIInChI=1S/C26H27FN6O2/c1-26(2,3)35-25(34)33-14-20-22(15-33)31-23(17-10-18(27)13-28-11-17)32-24(20)29-9-8-16-12-30-21-7-5-4-6-19(16)21/h4-7,10-13,30H,8-9,14-15H2,1-3H3,(H,29,31,32)
InChIKeyKIGLQJDAULISAA-UHFFFAOYSA-N
XLogP5.06
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 146409447) is tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(-c3cncc(F)c3)nc(NCCc3c[nH]c4ccccc34)c2C1.
What is the InChIKey of tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is KIGLQJDAULISAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-26(2,3)35-25(34)33-14-20-22(15-33)31-23(17-10-18(27)13-28-11-17)32-24(20)29-9-8-16-12-30-21-7-5-4-6-19(16)21/h4-7,10-13,30H,8-9,14-15H2,1-3H3,(H,29,31,32).
What are the key properties of tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 146409447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).