3-bromo-N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]propanamide

C30H35BrN8O3 — CID 137443285

About 3-bromo-N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]propanamide

3-bromo-N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]propanamide (PubChem CID 137443285) has the molecular formula C30H35BrN8O3 and a molecular weight of 635.57 g/mol. Its IUPAC name is 3-bromo-N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]propanamide.

Molecular Properties

• Compound Name: 3-bromo-N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]propanamide
• PubChem CID: 137443285
• Molecular Formula: C30H35BrN8O3
• Molecular Weight: 635.57 g/mol
• Exact Mass: 634.20
• IUPAC Name: 3-bromo-N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]propanamide
• SMILES: COc1cc(N2CCOCC2)c(NC(=O)CCBr)cc1Nc1nccc(-n2cc(CN(C)C)c(-c3ccccc3)n2)n1
• InChI: InChI=1S/C30H35BrN8O3/c1-37(2)19-22-20-39(36-29(22)21-7-5-4-6-8-21)27-10-12-32-30(35-27)34-24-17-23(33-28(40)9-11-31)25(18-26(24)41-3)38-13-15-42-16-14-38/h4-8,10,12,17-18,20H,9,11,13-16,19H2,1-3H3,(H,33,40)(H,32,34,35)
• InChIKey: UHQHSUQSZFTKBL-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.57
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]propanamide?

The IUPAC name of 3-bromo-N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]propanamide (CID 137443285) is 3-bromo-N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]propanamide.

What is the SMILES notation for 3-bromo-N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]propanamide?

The canonical SMILES for 3-bromo-N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]propanamide is COc1cc(N2CCOCC2)c(NC(=O)CCBr)cc1Nc1nccc(-n2cc(CN(C)C)c(-c3ccccc3)n2)n1.

What is the InChIKey of 3-bromo-N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]propanamide?

The InChIKey is UHQHSUQSZFTKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN8O3/c1-37(2)19-22-20-39(36-29(22)21-7-5-4-6-8-21)27-10-12-32-30(35-27)34-24-17-23(33-28(40)9-11-31)25(18-26(24)41-3)38-13-15-42-16-14-38/h4-8,10,12,17-18,20H,9,11,13-16,19H2,1-3H3,(H,33,40)(H,32,34,35).

What are the key properties of 3-bromo-N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]propanamide?

3-bromo-N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]propanamide has a molecular weight of 635.57 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[5-[[4-[4-[(dimethylamino)methyl]-3-phenylpyrazol-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]propanamide is sourced from PubChem (CID 137443285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).