N-(5-cyclopropyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide

C21H18N6O3 — CID 59394193

IUPACN-(5-cyclopropyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
SMILESO=C(Nc1cc(C2CC2)on1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21
InChIInChI=1S/C21H18N6O3/c28-21(25-19-8-18(30-26-19)12-1-2-12)27-6-5-13-7-14(3-4-17(13)27)29-20-15-9-22-10-16(15)23-11-24-20/h3-8,11-12,22H,1-2,9-10H2,(H,25,26,28)
InChIKeyIFWNPAWLKUVJGK-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.77
Rot. Bonds4

About N-(5-cyclopropyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide

N-(5-cyclopropyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide (PubChem CID 59394193) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
PubChem CID59394193
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC NameN-(5-cyclopropyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
SMILESO=C(Nc1cc(C2CC2)on1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21
InChIInChI=1S/C21H18N6O3/c28-21(25-19-8-18(30-26-19)12-1-2-12)27-6-5-13-7-14(3-4-17(13)27)29-20-15-9-22-10-16(15)23-11-24-20/h3-8,11-12,22H,1-2,9-10H2,(H,25,26,28)
InChIKeyIFWNPAWLKUVJGK-UHFFFAOYSA-N
XLogP3.77
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
The IUPAC name of N-(5-cyclopropyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide (CID 59394193) is N-(5-cyclopropyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide.
What is the SMILES notation for N-(5-cyclopropyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
The canonical SMILES for N-(5-cyclopropyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide is O=C(Nc1cc(C2CC2)on1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21.
What is the InChIKey of N-(5-cyclopropyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
The InChIKey is IFWNPAWLKUVJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c28-21(25-19-8-18(30-26-19)12-1-2-12)27-6-5-13-7-14(3-4-17(13)27)29-20-15-9-22-10-16(15)23-11-24-20/h3-8,11-12,22H,1-2,9-10H2,(H,25,26,28).
What are the key properties of N-(5-cyclopropyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
N-(5-cyclopropyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide has a molecular weight of 402.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide is sourced from PubChem (CID 59394193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).