1-[2-(dimethylamino)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea;molecular hydrogen

C26H35N7O — CID 160695626

About 1-[2-(dimethylamino)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea;molecular hydrogen

1-[2-(dimethylamino)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea;molecular hydrogen (PubChem CID 160695626) has the molecular formula C26H35N7O and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-[2-(dimethylamino)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea;molecular hydrogen
• PubChem CID: 160695626
• Molecular Formula: C26H35N7O
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.29
• IUPAC Name: 1-[2-(dimethylamino)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea;molecular hydrogen
• SMILES: CN(C)c1ccccc1NC(=O)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H29N7O.3H2/c1-32(2)23-11-4-3-10-22(23)31-26(34)30-20-9-5-7-18(15-20)19-8-6-14-33(16-19)25-21-12-13-27-24(21)28-17-29-25;;;/h3-5,7,9-13,15,17,19H,6,8,14,16H2,1-2H3,(H,27,28,29)(H2,30,31,34);3*1H
• InChIKey: RPYNVZMCIYRODO-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 89.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea;molecular hydrogen?

The IUPAC name of 1-[2-(dimethylamino)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea;molecular hydrogen (CID 160695626) is 1-[2-(dimethylamino)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea;molecular hydrogen.

What is the SMILES notation for 1-[2-(dimethylamino)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea;molecular hydrogen?

The canonical SMILES for 1-[2-(dimethylamino)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea;molecular hydrogen is CN(C)c1ccccc1NC(=O)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1.[H][H].[H][H].[H][H].

What is the InChIKey of 1-[2-(dimethylamino)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea;molecular hydrogen?

The InChIKey is RPYNVZMCIYRODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O.3H2/c1-32(2)23-11-4-3-10-22(23)31-26(34)30-20-9-5-7-18(15-20)19-8-6-14-33(16-19)25-21-12-13-27-24(21)28-17-29-25;;;/h3-5,7,9-13,15,17,19H,6,8,14,16H2,1-2H3,(H,27,28,29)(H2,30,31,34);3*1H.

What are the key properties of 1-[2-(dimethylamino)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea;molecular hydrogen?

1-[2-(dimethylamino)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea;molecular hydrogen has a molecular weight of 461.61 g/mol, XLogP of 5.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea;molecular hydrogen is sourced from PubChem (CID 160695626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).