tert-butyl N-[[3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]phenyl]methyl]carbamate

C23H25N5O2 — CID 118132574

IUPACtert-butyl N-[[3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2cnc(N3Cc4cccnc4C3)nc2)c1
InChIInChI=1S/C23H25N5O2/c1-23(2,3)30-22(29)27-11-16-6-4-7-17(10-16)19-12-25-21(26-13-19)28-14-18-8-5-9-24-20(18)15-28/h4-10,12-13H,11,14-15H2,1-3H3,(H,27,29)
InChIKeyPWLAXWLFTMUPJH-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl N-[[3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]phenyl]methyl]carbamate (PubChem CID 118132574) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]phenyl]methyl]carbamate
PubChem CID118132574
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Nametert-butyl N-[[3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2cnc(N3Cc4cccnc4C3)nc2)c1
InChIInChI=1S/C23H25N5O2/c1-23(2,3)30-22(29)27-11-16-6-4-7-17(10-16)19-12-25-21(26-13-19)28-14-18-8-5-9-24-20(18)15-28/h4-10,12-13H,11,14-15H2,1-3H3,(H,27,29)
InChIKeyPWLAXWLFTMUPJH-UHFFFAOYSA-N
XLogP4.08
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]phenyl]methyl]carbamate (CID 118132574) is tert-butyl N-[[3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(-c2cnc(N3Cc4cccnc4C3)nc2)c1.
What is the InChIKey of tert-butyl N-[[3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]phenyl]methyl]carbamate?
The InChIKey is PWLAXWLFTMUPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-23(2,3)30-22(29)27-11-16-6-4-7-17(10-16)19-12-25-21(26-13-19)28-14-18-8-5-9-24-20(18)15-28/h4-10,12-13H,11,14-15H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl N-[[3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]phenyl]methyl]carbamate has a molecular weight of 403.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 118132574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).