methyl N-[7-[butyl(2-hydroxyethyl)amino]-2-[[5-[(cyclobutylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]carbamate

C25H34N10O3 — CID 177265296

About methyl N-[7-[butyl(2-hydroxyethyl)amino]-2-[[5-[(cyclobutylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]carbamate

methyl N-[7-[butyl(2-hydroxyethyl)amino]-2-[[5-[(cyclobutylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]carbamate (PubChem CID 177265296) has the molecular formula C25H34N10O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is methyl N-[7-[butyl(2-hydroxyethyl)amino]-2-[[5-[(cyclobutylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[7-[butyl(2-hydroxyethyl)amino]-2-[[5-[(cyclobutylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]carbamate
• PubChem CID: 177265296
• Molecular Formula: C25H34N10O3
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.28
• IUPAC Name: methyl N-[7-[butyl(2-hydroxyethyl)amino]-2-[[5-[(cyclobutylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]carbamate
• SMILES: CCCCN(CCO)c1nc(NC(=O)OC)nc2cn(Cc3ccc(CNC4CCC4)n4ncnc34)nc12
• InChI: InChI=1S/C25H34N10O3/c1-3-4-10-33(11-12-36)23-21-20(29-24(30-23)31-25(37)38-2)15-34(32-21)14-17-8-9-19(13-26-18-6-5-7-18)35-22(17)27-16-28-35/h8-9,15-16,18,26,36H,3-7,10-14H2,1-2H3,(H,29,31,37)
• InChIKey: XTAKYVRXVDHUPK-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 147.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[7-[butyl(2-hydroxyethyl)amino]-2-[[5-[(cyclobutylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]carbamate?

The IUPAC name of methyl N-[7-[butyl(2-hydroxyethyl)amino]-2-[[5-[(cyclobutylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]carbamate (CID 177265296) is methyl N-[7-[butyl(2-hydroxyethyl)amino]-2-[[5-[(cyclobutylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]carbamate.

What is the SMILES notation for methyl N-[7-[butyl(2-hydroxyethyl)amino]-2-[[5-[(cyclobutylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]carbamate?

The canonical SMILES for methyl N-[7-[butyl(2-hydroxyethyl)amino]-2-[[5-[(cyclobutylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]carbamate is CCCCN(CCO)c1nc(NC(=O)OC)nc2cn(Cc3ccc(CNC4CCC4)n4ncnc34)nc12.

What is the InChIKey of methyl N-[7-[butyl(2-hydroxyethyl)amino]-2-[[5-[(cyclobutylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]carbamate?

The InChIKey is XTAKYVRXVDHUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N10O3/c1-3-4-10-33(11-12-36)23-21-20(29-24(30-23)31-25(37)38-2)15-34(32-21)14-17-8-9-19(13-26-18-6-5-7-18)35-22(17)27-16-28-35/h8-9,15-16,18,26,36H,3-7,10-14H2,1-2H3,(H,29,31,37).

What are the key properties of methyl N-[7-[butyl(2-hydroxyethyl)amino]-2-[[5-[(cyclobutylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]carbamate?

methyl N-[7-[butyl(2-hydroxyethyl)amino]-2-[[5-[(cyclobutylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]carbamate has a molecular weight of 522.61 g/mol, XLogP of 2.34, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[7-[butyl(2-hydroxyethyl)amino]-2-[[5-[(cyclobutylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 177265296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).