cyclopropanecarbaldehyde;methanamine;N-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-6-oxohexanamide

C26H36N8O3S — CID 143830608

About cyclopropanecarbaldehyde;methanamine;N-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-6-oxohexanamide

cyclopropanecarbaldehyde;methanamine;N-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-6-oxohexanamide (PubChem CID 143830608) has the molecular formula C26H36N8O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is cyclopropanecarbaldehyde;methanamine;N-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-6-oxohexanamide.

Molecular Properties

• Compound Name: cyclopropanecarbaldehyde;methanamine;N-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-6-oxohexanamide
• PubChem CID: 143830608
• Molecular Formula: C26H36N8O3S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.26
• IUPAC Name: cyclopropanecarbaldehyde;methanamine;N-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-6-oxohexanamide
• SMILES: CN.CNc1ccc(Sc2nc(NC(=O)CCCCC=O)cc(Nc3cc(C)[nH]n3)n2)cc1.O=CC1CC1
• InChI: InChI=1S/C21H25N7O2S.C4H6O.CH5N/c1-14-12-19(28-27-14)23-17-13-18(24-20(30)6-4-3-5-11-29)26-21(25-17)31-16-9-7-15(22-2)8-10-16;5-3-4-1-2-4;1-2/h7-13,22H,3-6H2,1-2H3,(H3,23,24,25,26,27,28,30);3-4H,1-2H2;2H2,1H3
• InChIKey: BTEKLFNBHXEJIH-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 167.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbaldehyde;methanamine;N-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-6-oxohexanamide?

The IUPAC name of cyclopropanecarbaldehyde;methanamine;N-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-6-oxohexanamide (CID 143830608) is cyclopropanecarbaldehyde;methanamine;N-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-6-oxohexanamide.

What is the SMILES notation for cyclopropanecarbaldehyde;methanamine;N-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-6-oxohexanamide?

The canonical SMILES for cyclopropanecarbaldehyde;methanamine;N-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-6-oxohexanamide is CN.CNc1ccc(Sc2nc(NC(=O)CCCCC=O)cc(Nc3cc(C)[nH]n3)n2)cc1.O=CC1CC1.

What is the InChIKey of cyclopropanecarbaldehyde;methanamine;N-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-6-oxohexanamide?

The InChIKey is BTEKLFNBHXEJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S.C4H6O.CH5N/c1-14-12-19(28-27-14)23-17-13-18(24-20(30)6-4-3-5-11-29)26-21(25-17)31-16-9-7-15(22-2)8-10-16;5-3-4-1-2-4;1-2/h7-13,22H,3-6H2,1-2H3,(H3,23,24,25,26,27,28,30);3-4H,1-2H2;2H2,1H3.

What are the key properties of cyclopropanecarbaldehyde;methanamine;N-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-6-oxohexanamide?

cyclopropanecarbaldehyde;methanamine;N-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-6-oxohexanamide has a molecular weight of 540.69 g/mol, XLogP of 4.31, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanecarbaldehyde;methanamine;N-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-6-oxohexanamide is sourced from PubChem (CID 143830608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).