tert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate

C23H25N7O3 — CID 59258891

IUPACtert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate
SMILESCc1nc(N)nc2c1cc(-c1cnc3[nH]ccc3c1)c(=O)n2C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H25N7O3/c1-12-16-8-17(14-7-13-5-6-25-18(13)26-9-14)20(31)30(19(16)28-21(24)27-12)15-10-29(11-15)22(32)33-23(2,3)4/h5-9,15H,10-11H2,1-4H3,(H,25,26)(H2,24,27,28)
InChIKeyVEWPVJKFGGHDSD-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate

tert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate (PubChem CID 59258891) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is tert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate
PubChem CID59258891
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Nametert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate
SMILESCc1nc(N)nc2c1cc(-c1cnc3[nH]ccc3c1)c(=O)n2C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H25N7O3/c1-12-16-8-17(14-7-13-5-6-25-18(13)26-9-14)20(31)30(19(16)28-21(24)27-12)15-10-29(11-15)22(32)33-23(2,3)4/h5-9,15H,10-11H2,1-4H3,(H,25,26)(H2,24,27,28)
InChIKeyVEWPVJKFGGHDSD-UHFFFAOYSA-N
XLogP3.02
TPSA132.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate 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 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate (CID 59258891) is tert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate is Cc1nc(N)nc2c1cc(-c1cnc3[nH]ccc3c1)c(=O)n2C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate?
The InChIKey is VEWPVJKFGGHDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-12-16-8-17(14-7-13-5-6-25-18(13)26-9-14)20(31)30(19(16)28-21(24)27-12)15-10-29(11-15)22(32)33-23(2,3)4/h5-9,15H,10-11H2,1-4H3,(H,25,26)(H2,24,27,28).
What are the key properties of tert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate?
tert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate has a molecular weight of 447.50 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-amino-4-methyl-7-oxo-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrido[2,3-d]pyrimidin-8-yl]azetidine-1-carboxylate is sourced from PubChem (CID 59258891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).