4-[[5-[cyclopropyl(methylsulfanyl)amino]quinoxalin-6-yl]amino]-2-[[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidine-5-carbonitrile

C34H42N12OS — CID 170249215

About 4-[[5-[cyclopropyl(methylsulfanyl)amino]quinoxalin-6-yl]amino]-2-[[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidine-5-carbonitrile

4-[[5-[cyclopropyl(methylsulfanyl)amino]quinoxalin-6-yl]amino]-2-[[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidine-5-carbonitrile (PubChem CID 170249215) has the molecular formula C34H42N12OS and a molecular weight of 666.86 g/mol. Its IUPAC name is 4-[[5-[cyclopropyl(methylsulfanyl)amino]quinoxalin-6-yl]amino]-2-[[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[5-[cyclopropyl(methylsulfanyl)amino]quinoxalin-6-yl]amino]-2-[[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 170249215
• Molecular Formula: C34H42N12OS
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.33
• IUPAC Name: 4-[[5-[cyclopropyl(methylsulfanyl)amino]quinoxalin-6-yl]amino]-2-[[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidine-5-carbonitrile
• SMILES: COc1nc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(C#N)c(Nc2ccc3nccnc3c2N(SC)C2CC2)n1
• InChI: InChI=1S/C34H42N12OS/c1-22-19-28(33(47-3)42-32(22)45-13-9-24(10-14-45)44-17-15-43(2)16-18-44)40-34-38-21-23(20-35)31(41-34)39-27-8-7-26-29(37-12-11-36-26)30(27)46(48-4)25-5-6-25/h7-8,11-12,19,21,24-25H,5-6,9-10,13-18H2,1-4H3,(H2,38,39,40,41)
• InChIKey: UEPIINOJNOVGEY-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 134.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.86
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[cyclopropyl(methylsulfanyl)amino]quinoxalin-6-yl]amino]-2-[[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[5-[cyclopropyl(methylsulfanyl)amino]quinoxalin-6-yl]amino]-2-[[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidine-5-carbonitrile (CID 170249215) is 4-[[5-[cyclopropyl(methylsulfanyl)amino]quinoxalin-6-yl]amino]-2-[[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[5-[cyclopropyl(methylsulfanyl)amino]quinoxalin-6-yl]amino]-2-[[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[5-[cyclopropyl(methylsulfanyl)amino]quinoxalin-6-yl]amino]-2-[[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidine-5-carbonitrile is COc1nc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(C#N)c(Nc2ccc3nccnc3c2N(SC)C2CC2)n1.

What is the InChIKey of 4-[[5-[cyclopropyl(methylsulfanyl)amino]quinoxalin-6-yl]amino]-2-[[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is UEPIINOJNOVGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N12OS/c1-22-19-28(33(47-3)42-32(22)45-13-9-24(10-14-45)44-17-15-43(2)16-18-44)40-34-38-21-23(20-35)31(41-34)39-27-8-7-26-29(37-12-11-36-26)30(27)46(48-4)25-5-6-25/h7-8,11-12,19,21,24-25H,5-6,9-10,13-18H2,1-4H3,(H2,38,39,40,41).

What are the key properties of 4-[[5-[cyclopropyl(methylsulfanyl)amino]quinoxalin-6-yl]amino]-2-[[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidine-5-carbonitrile?

4-[[5-[cyclopropyl(methylsulfanyl)amino]quinoxalin-6-yl]amino]-2-[[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 666.86 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[cyclopropyl(methylsulfanyl)amino]quinoxalin-6-yl]amino]-2-[[2-methoxy-5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170249215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).