1-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[4-(dimethylamino)phenyl]urea;dihydrochloride

C29H30Cl2N8O2 — CID 118452122

About 1-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[4-(dimethylamino)phenyl]urea;dihydrochloride

1-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[4-(dimethylamino)phenyl]urea;dihydrochloride (PubChem CID 118452122) has the molecular formula C29H30Cl2N8O2 and a molecular weight of 593.52 g/mol. Its IUPAC name is 1-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[4-(dimethylamino)phenyl]urea;dihydrochloride.

Molecular Properties

• Compound Name: 1-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[4-(dimethylamino)phenyl]urea;dihydrochloride
• PubChem CID: 118452122
• Molecular Formula: C29H30Cl2N8O2
• Molecular Weight: 593.52 g/mol
• Exact Mass: 592.19
• IUPAC Name: 1-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[4-(dimethylamino)phenyl]urea;dihydrochloride
• SMILES: CN(C)c1ccc(NC(=O)Nc2cccc(C#Cc3cnc(N)nc3-c3cc4c(n3C)CCNC4=O)c2)cc1.Cl.Cl
• InChI: InChI=1S/C29H28N8O2.2ClH/c1-36(2)22-11-9-20(10-12-22)33-29(39)34-21-6-4-5-18(15-21)7-8-19-17-32-28(30)35-26(19)25-16-23-24(37(25)3)13-14-31-27(23)38;;/h4-6,9-12,15-17H,13-14H2,1-3H3,(H,31,38)(H2,30,32,35)(H2,33,34,39);2*1H
• InChIKey: OKFNJHPGSMDOEH-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 130.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[4-(dimethylamino)phenyl]urea;dihydrochloride?

The IUPAC name of 1-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[4-(dimethylamino)phenyl]urea;dihydrochloride (CID 118452122) is 1-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[4-(dimethylamino)phenyl]urea;dihydrochloride.

What is the SMILES notation for 1-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[4-(dimethylamino)phenyl]urea;dihydrochloride?

The canonical SMILES for 1-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[4-(dimethylamino)phenyl]urea;dihydrochloride is CN(C)c1ccc(NC(=O)Nc2cccc(C#Cc3cnc(N)nc3-c3cc4c(n3C)CCNC4=O)c2)cc1.Cl.Cl.

What is the InChIKey of 1-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[4-(dimethylamino)phenyl]urea;dihydrochloride?

The InChIKey is OKFNJHPGSMDOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2.2ClH/c1-36(2)22-11-9-20(10-12-22)33-29(39)34-21-6-4-5-18(15-21)7-8-19-17-32-28(30)35-26(19)25-16-23-24(37(25)3)13-14-31-27(23)38;;/h4-6,9-12,15-17H,13-14H2,1-3H3,(H,31,38)(H2,30,32,35)(H2,33,34,39);2*1H.

What are the key properties of 1-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[4-(dimethylamino)phenyl]urea;dihydrochloride?

1-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[4-(dimethylamino)phenyl]urea;dihydrochloride has a molecular weight of 593.52 g/mol, XLogP of 4.30, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-[4-(dimethylamino)phenyl]urea;dihydrochloride is sourced from PubChem (CID 118452122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).