3-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(diethylamino)propyl]propanamide

C26H35BrN8O — CID 11720982

About 3-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(diethylamino)propyl]propanamide

3-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(diethylamino)propyl]propanamide (PubChem CID 11720982) has the molecular formula C26H35BrN8O and a molecular weight of 555.53 g/mol. Its IUPAC name is 3-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(diethylamino)propyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(diethylamino)propyl]propanamide
• PubChem CID: 11720982
• Molecular Formula: C26H35BrN8O
• Molecular Weight: 555.53 g/mol
• Exact Mass: 554.21
• IUPAC Name: 3-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(diethylamino)propyl]propanamide
• SMILES: CCN(CC)CCCNC(=O)CCc1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
• InChI: InChI=1S/C26H35BrN8O/c1-3-35(4-2)15-5-14-28-24(36)13-8-18-6-11-20(12-7-18)30-26-29-17-21(27)25(32-26)31-23-16-22(33-34-23)19-9-10-19/h6-7,11-12,16-17,19H,3-5,8-10,13-15H2,1-2H3,(H,28,36)(H3,29,30,31,32,33,34)
• InChIKey: KCHFSYPVBULJKX-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 110.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(diethylamino)propyl]propanamide?

The IUPAC name of 3-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(diethylamino)propyl]propanamide (CID 11720982) is 3-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(diethylamino)propyl]propanamide.

What is the SMILES notation for 3-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(diethylamino)propyl]propanamide?

The canonical SMILES for 3-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(diethylamino)propyl]propanamide is CCN(CC)CCCNC(=O)CCc1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1.

What is the InChIKey of 3-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(diethylamino)propyl]propanamide?

The InChIKey is KCHFSYPVBULJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN8O/c1-3-35(4-2)15-5-14-28-24(36)13-8-18-6-11-20(12-7-18)30-26-29-17-21(27)25(32-26)31-23-16-22(33-34-23)19-9-10-19/h6-7,11-12,16-17,19H,3-5,8-10,13-15H2,1-2H3,(H,28,36)(H3,29,30,31,32,33,34).

What are the key properties of 3-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(diethylamino)propyl]propanamide?

3-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(diethylamino)propyl]propanamide has a molecular weight of 555.53 g/mol, XLogP of 5.11, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[3-(diethylamino)propyl]propanamide is sourced from PubChem (CID 11720982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).