2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide

C24H32N8O3S — CID 58263798

About 2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide

2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide (PubChem CID 58263798) has the molecular formula C24H32N8O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: 2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide
• PubChem CID: 58263798
• Molecular Formula: C24H32N8O3S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.23
• IUPAC Name: 2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide
• SMILES: C=C(C(=O)N(C)C)C(O)c1ccc(CSc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)o1
• InChI: InChI=1S/C24H32N8O3S/c1-15-12-20(29-28-15)25-19-13-21(32-10-8-31(5)9-11-32)27-24(26-19)36-14-17-6-7-18(35-17)22(33)16(2)23(34)30(3)4/h6-7,12-13,22,33H,2,8-11,14H2,1,3-5H3,(H2,25,26,27,28,29)
• InChIKey: CIVNZLAXTXJING-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide?

The IUPAC name of 2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide (CID 58263798) is 2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide.

What is the SMILES notation for 2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide?

The canonical SMILES for 2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide is C=C(C(=O)N(C)C)C(O)c1ccc(CSc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)o1.

What is the InChIKey of 2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide?

The InChIKey is CIVNZLAXTXJING-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O3S/c1-15-12-20(29-28-15)25-19-13-21(32-10-8-31(5)9-11-32)27-24(26-19)36-14-17-6-7-18(35-17)22(33)16(2)23(34)30(3)4/h6-7,12-13,22,33H,2,8-11,14H2,1,3-5H3,(H2,25,26,27,28,29).

What are the key properties of 2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide?

2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide has a molecular weight of 512.64 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 58263798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).