acetaldehyde;ethane;5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-methoxyprop-1-ene

C35H62N8O4S — CID 145169724

About acetaldehyde;ethane;5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-methoxyprop-1-ene

acetaldehyde;ethane;5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-methoxyprop-1-ene (PubChem CID 145169724) has the molecular formula C35H62N8O4S and a molecular weight of 691.00 g/mol. Its IUPAC name is acetaldehyde;ethane;5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-methoxyprop-1-ene.

Molecular Properties

• Compound Name: acetaldehyde;ethane;5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-methoxyprop-1-ene
• PubChem CID: 145169724
• Molecular Formula: C35H62N8O4S
• Molecular Weight: 691.00 g/mol
• Exact Mass: 690.46
• IUPAC Name: acetaldehyde;ethane;5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-methoxyprop-1-ene
• SMILES: C=CCOC.CC.CC.CC.CC=O.CC=O.CNc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(OC)c(N3CCN(C)CC3)n2)cc1
• InChI: InChI=1S/C21H28N8OS.C4H8O.2C2H4O.3C2H6/c1-14-13-17(27-26-14)23-19-18(30-4)20(29-11-9-28(3)10-12-29)25-21(24-19)31-16-7-5-15(22-2)6-8-16;1-3-4-5-2;2*1-2-3;3*1-2/h5-8,13,22H,9-12H2,1-4H3,(H2,23,24,25,26,27);3H,1,4H2,2H3;2*2H,1H3;3*1-2H3
• InChIKey: ZHMOLVLZXRJSSC-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 137.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.00
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-methoxyprop-1-ene?

The IUPAC name of acetaldehyde;ethane;5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-methoxyprop-1-ene (CID 145169724) is acetaldehyde;ethane;5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-methoxyprop-1-ene.

What is the SMILES notation for acetaldehyde;ethane;5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-methoxyprop-1-ene?

The canonical SMILES for acetaldehyde;ethane;5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-methoxyprop-1-ene is C=CCOC.CC.CC.CC.CC=O.CC=O.CNc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(OC)c(N3CCN(C)CC3)n2)cc1.

What is the InChIKey of acetaldehyde;ethane;5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-methoxyprop-1-ene?

The InChIKey is ZHMOLVLZXRJSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8OS.C4H8O.2C2H4O.3C2H6/c1-14-13-17(27-26-14)23-19-18(30-4)20(29-11-9-28(3)10-12-29)25-21(24-19)31-16-7-5-15(22-2)6-8-16;1-3-4-5-2;2*1-2-3;3*1-2/h5-8,13,22H,9-12H2,1-4H3,(H2,23,24,25,26,27);3H,1,4H2,2H3;2*2H,1H3;3*1-2H3.

What are the key properties of acetaldehyde;ethane;5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-methoxyprop-1-ene?

acetaldehyde;ethane;5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-methoxyprop-1-ene has a molecular weight of 691.00 g/mol, XLogP of 7.51, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;ethane;5-methoxy-2-[4-(methylamino)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;3-methoxyprop-1-ene is sourced from PubChem (CID 145169724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).