tert-butyl N-[2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propyl]carbamate

C21H26N6O2 — CID 135368494

IUPACtert-butyl N-[2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIInChI=1S/C21H26N6O2/c1-20(2,3)29-19(28)24-13-21(4,5)27-18-15-8-11-23-12-16(15)25-17(26-18)14-6-9-22-10-7-14/h6-12H,13H2,1-5H3,(H,24,28)(H,25,26,27)
InChIKeyJNUYQNANNJOEKG-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.80
Rot. Bonds5

About tert-butyl N-[2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propyl]carbamate

tert-butyl N-[2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propyl]carbamate (PubChem CID 135368494) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propyl]carbamate
PubChem CID135368494
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Nametert-butyl N-[2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIInChI=1S/C21H26N6O2/c1-20(2,3)29-19(28)24-13-21(4,5)27-18-15-8-11-23-12-16(15)25-17(26-18)14-6-9-22-10-7-14/h6-12H,13H2,1-5H3,(H,24,28)(H,25,26,27)
InChIKeyJNUYQNANNJOEKG-UHFFFAOYSA-N
XLogP3.80
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propyl]carbamate (CID 135368494) is tert-butyl N-[2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propyl]carbamate is CC(C)(CNC(=O)OC(C)(C)C)Nc1nc(-c2ccncc2)nc2cnccc12.
What is the InChIKey of tert-butyl N-[2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propyl]carbamate?
The InChIKey is JNUYQNANNJOEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-20(2,3)29-19(28)24-13-21(4,5)27-18-15-8-11-23-12-16(15)25-17(26-18)14-6-9-22-10-7-14/h6-12H,13H2,1-5H3,(H,24,28)(H,25,26,27).
What are the key properties of tert-butyl N-[2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propyl]carbamate?
tert-butyl N-[2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propyl]carbamate has a molecular weight of 394.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-2-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propyl]carbamate is sourced from PubChem (CID 135368494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).