N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide

C22H23N7O2 — CID 59394180

IUPACN-(5-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)ccc32)n[nH]1
InChIInChI=1S/C22H23N7O2/c1-22(2,3)18-9-19(28-27-18)26-21(30)29-7-6-13-8-14(4-5-17(13)29)31-20-15-10-23-11-16(15)24-12-25-20/h4-9,12,23H,10-11H2,1-3H3,(H2,26,27,28,30)
InChIKeyUOZNOQSGMACPCZ-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.93
Rot. Bonds3

About N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide

N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide (PubChem CID 59394180) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
PubChem CID59394180
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC NameN-(5-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)ccc32)n[nH]1
InChIInChI=1S/C22H23N7O2/c1-22(2,3)18-9-19(28-27-18)26-21(30)29-7-6-13-8-14(4-5-17(13)29)31-20-15-10-23-11-16(15)24-12-25-20/h4-9,12,23H,10-11H2,1-3H3,(H2,26,27,28,30)
InChIKeyUOZNOQSGMACPCZ-UHFFFAOYSA-N
XLogP3.93
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
The IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide (CID 59394180) is N-(5-tert-butyl-1H-pyrazol-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-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide is CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)ccc32)n[nH]1.
What is the InChIKey of N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
The InChIKey is UOZNOQSGMACPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-22(2,3)18-9-19(28-27-18)26-21(30)29-7-6-13-8-14(4-5-17(13)29)31-20-15-10-23-11-16(15)24-12-25-20/h4-9,12,23H,10-11H2,1-3H3,(H2,26,27,28,30).
What are the key properties of N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 3.93, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide is sourced from PubChem (CID 59394180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).