tert-butyl N-[2-[4-[4-[[2-(2-cyclopropylmorpholin-4-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]phenoxy]ethyl]carbamate

C35H44N6O5 — CID 162383777

IUPACtert-butyl N-[2-[4-[4-[[2-(2-cyclopropylmorpholin-4-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]phenoxy]ethyl]carbamate
SMILESCC(C)N1Cc2c(Nc3ccc(-c4ccc(OCCNC(=O)OC(C)(C)C)cc4)cc3)nc(N3CCOC(C4CC4)C3)nc2C1=O
InChIInChI=1S/C35H44N6O5/c1-22(2)41-20-28-30(32(41)42)38-33(40-17-19-45-29(21-40)25-6-7-25)39-31(28)37-26-12-8-23(9-13-26)24-10-14-27(15-11-24)44-18-16-36-34(43)46-35(3,4)5/h8-15,22,25,29H,6-7,16-21H2,1-5H3,(H,36,43)(H,37,38,39)
InChIKeySJMPQGYSCIGMBR-UHFFFAOYSA-N
MW628.77 g/mol
LogP5.77
Rot. Bonds10

About tert-butyl N-[2-[4-[4-[[2-(2-cyclopropylmorpholin-4-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[4-[[2-(2-cyclopropylmorpholin-4-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]phenoxy]ethyl]carbamate (PubChem CID 162383777) has the molecular formula C35H44N6O5 and a molecular weight of 628.77 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-[[2-(2-cyclopropylmorpholin-4-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-[[2-(2-cyclopropylmorpholin-4-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]phenoxy]ethyl]carbamate
PubChem CID162383777
Molecular FormulaC35H44N6O5
Molecular Weight628.77 g/mol
Exact Mass628.34
IUPAC Nametert-butyl N-[2-[4-[4-[[2-(2-cyclopropylmorpholin-4-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]phenoxy]ethyl]carbamate
SMILESCC(C)N1Cc2c(Nc3ccc(-c4ccc(OCCNC(=O)OC(C)(C)C)cc4)cc3)nc(N3CCOC(C4CC4)C3)nc2C1=O
InChIInChI=1S/C35H44N6O5/c1-22(2)41-20-28-30(32(41)42)38-33(40-17-19-45-29(21-40)25-6-7-25)39-31(28)37-26-12-8-23(9-13-26)24-10-14-27(15-11-24)44-18-16-36-34(43)46-35(3,4)5/h8-15,22,25,29H,6-7,16-21H2,1-5H3,(H,36,43)(H,37,38,39)
InChIKeySJMPQGYSCIGMBR-UHFFFAOYSA-N
XLogP5.77
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[4-[4-[[2-(2-cyclopropylmorpholin-4-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]phenoxy]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-[[2-(2-cyclopropylmorpholin-4-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-[[2-(2-cyclopropylmorpholin-4-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]phenoxy]ethyl]carbamate (CID 162383777) is tert-butyl N-[2-[4-[4-[[2-(2-cyclopropylmorpholin-4-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-[[2-(2-cyclopropylmorpholin-4-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-[[2-(2-cyclopropylmorpholin-4-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]phenoxy]ethyl]carbamate is CC(C)N1Cc2c(Nc3ccc(-c4ccc(OCCNC(=O)OC(C)(C)C)cc4)cc3)nc(N3CCOC(C4CC4)C3)nc2C1=O.
What is the InChIKey of tert-butyl N-[2-[4-[4-[[2-(2-cyclopropylmorpholin-4-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]phenoxy]ethyl]carbamate?
The InChIKey is SJMPQGYSCIGMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O5/c1-22(2)41-20-28-30(32(41)42)38-33(40-17-19-45-29(21-40)25-6-7-25)39-31(28)37-26-12-8-23(9-13-26)24-10-14-27(15-11-24)44-18-16-36-34(43)46-35(3,4)5/h8-15,22,25,29H,6-7,16-21H2,1-5H3,(H,36,43)(H,37,38,39).
What are the key properties of tert-butyl N-[2-[4-[4-[[2-(2-cyclopropylmorpholin-4-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[4-[[2-(2-cyclopropylmorpholin-4-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]phenoxy]ethyl]carbamate has a molecular weight of 628.77 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-[[2-(2-cyclopropylmorpholin-4-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 162383777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).