2-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;tert-butyl N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]carbamate

C43H56N16O2S2 — CID 161440068

About 2-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;tert-butyl N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]carbamate

2-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;tert-butyl N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]carbamate (PubChem CID 161440068) has the molecular formula C43H56N16O2S2 and a molecular weight of 893.16 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;tert-butyl N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]carbamate.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;tert-butyl N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]carbamate
• PubChem CID: 161440068
• Molecular Formula: C43H56N16O2S2
• Molecular Weight: 893.16 g/mol
• Exact Mass: 892.42
• IUPAC Name: 2-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;tert-butyl N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]carbamate
• SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(N)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)OC(C)(C)C)cc3)n2)n[nH]1
• InChI: InChI=1S/C24H32N8O2S.C19H24N8S/c1-16-14-20(30-29-16)26-19-15-21(32-12-10-31(5)11-13-32)28-22(27-19)35-18-8-6-17(7-9-18)25-23(33)34-24(2,3)4;1-13-11-17(25-24-13)21-16-12-18(27-9-7-26(2)8-10-27)23-19(22-16)28-15-5-3-14(20)4-6-15/h6-9,14-15H,10-13H2,1-5H3,(H,25,33)(H2,26,27,28,29,30);3-6,11-12H,7-10,20H2,1-2H3,(H2,21,22,23,24,25)
• InChIKey: VZDPEGMRZSWAFX-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 210.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	893.16
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;tert-butyl N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]carbamate?

The IUPAC name of 2-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;tert-butyl N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]carbamate (CID 161440068) is 2-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;tert-butyl N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]carbamate.

What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;tert-butyl N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]carbamate?

The canonical SMILES for 2-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;tert-butyl N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]carbamate is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(N)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)OC(C)(C)C)cc3)n2)n[nH]1.

What is the InChIKey of 2-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;tert-butyl N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]carbamate?

The InChIKey is VZDPEGMRZSWAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O2S.C19H24N8S/c1-16-14-20(30-29-16)26-19-15-21(32-12-10-31(5)11-13-32)28-22(27-19)35-18-8-6-17(7-9-18)25-23(33)34-24(2,3)4;1-13-11-17(25-24-13)21-16-12-18(27-9-7-26(2)8-10-27)23-19(22-16)28-15-5-3-14(20)4-6-15/h6-9,14-15H,10-13H2,1-5H3,(H,25,33)(H2,26,27,28,29,30);3-6,11-12H,7-10,20H2,1-2H3,(H2,21,22,23,24,25).

What are the key properties of 2-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;tert-butyl N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]carbamate?

2-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;tert-butyl N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]carbamate has a molecular weight of 893.16 g/mol, XLogP of 7.24, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;tert-butyl N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]carbamate is sourced from PubChem (CID 161440068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).