1-[3-[[3-(dimethylamino)cyclobutyl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea

C21H27N7O — CID 118381247

About 1-[3-[[3-(dimethylamino)cyclobutyl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea

1-[3-[[3-(dimethylamino)cyclobutyl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 118381247) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 1-[3-[[3-(dimethylamino)cyclobutyl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-[3-[[3-(dimethylamino)cyclobutyl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
• PubChem CID: 118381247
• Molecular Formula: C21H27N7O
• Molecular Weight: 393.50 g/mol
• Exact Mass: 393.23
• IUPAC Name: 1-[3-[[3-(dimethylamino)cyclobutyl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
• SMILES: C[C@@H](NC(=O)Nc1cc2[nH]nc(NC3CC(N(C)C)C3)c2cn1)c1ccccc1
• InChI: InChI=1S/C21H27N7O/c1-13(14-7-5-4-6-8-14)23-21(29)25-19-11-18-17(12-22-19)20(27-26-18)24-15-9-16(10-15)28(2)3/h4-8,11-13,15-16H,9-10H2,1-3H3,(H2,24,26,27)(H2,22,23,25,29)/t13-,15?,16?/m1/s1
• InChIKey: FXYAYNKCDAUWIJ-IUDNXUCKSA-N
• XLogP: 3.35
• TPSA: 97.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.50
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(dimethylamino)cyclobutyl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?

The IUPAC name of 1-[3-[[3-(dimethylamino)cyclobutyl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea (CID 118381247) is 1-[3-[[3-(dimethylamino)cyclobutyl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea.

What is the SMILES notation for 1-[3-[[3-(dimethylamino)cyclobutyl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?

The canonical SMILES for 1-[3-[[3-(dimethylamino)cyclobutyl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea is C[C@@H](NC(=O)Nc1cc2[nH]nc(NC3CC(N(C)C)C3)c2cn1)c1ccccc1.

What is the InChIKey of 1-[3-[[3-(dimethylamino)cyclobutyl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?

The InChIKey is FXYAYNKCDAUWIJ-IUDNXUCKSA-N. The full InChI is InChI=1S/C21H27N7O/c1-13(14-7-5-4-6-8-14)23-21(29)25-19-11-18-17(12-22-19)20(27-26-18)24-15-9-16(10-15)28(2)3/h4-8,11-13,15-16H,9-10H2,1-3H3,(H2,24,26,27)(H2,22,23,25,29)/t13-,15?,16?/m1/s1.

What are the key properties of 1-[3-[[3-(dimethylamino)cyclobutyl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea?

1-[3-[[3-(dimethylamino)cyclobutyl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 393.50 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3-(dimethylamino)cyclobutyl]amino]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 118381247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).