N-[3-[5-[2-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide

C34H40N8O3S2 — CID 70853951

About N-[3-[5-[2-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide

N-[3-[5-[2-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide (PubChem CID 70853951) has the molecular formula C34H40N8O3S2 and a molecular weight of 672.88 g/mol. Its IUPAC name is N-[3-[5-[2-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide
• PubChem CID: 70853951
• Molecular Formula: C34H40N8O3S2
• Molecular Weight: 672.88 g/mol
• Exact Mass: 672.27
• IUPAC Name: N-[3-[5-[2-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide
• SMILES: COCCN1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4C4=CC(NS(=O)(=O)c5ccccc5)CC=C4)n3)cn2)CC1
• InChI: InChI=1S/C34H40N8O3S2/c1-24(2)33-39-31(25-8-7-9-26(22-25)40-47(43,44)28-10-5-4-6-11-28)32(46-33)29-14-15-35-34(38-29)37-27-12-13-30(36-23-27)42-18-16-41(17-19-42)20-21-45-3/h4-8,10-15,22-24,26,40H,9,16-21H2,1-3H3,(H,35,37,38)
• InChIKey: BDLIJEQEQHLAPS-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 125.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.88
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide?

The IUPAC name of N-[3-[5-[2-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide (CID 70853951) is N-[3-[5-[2-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide.

What is the SMILES notation for N-[3-[5-[2-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide?

The canonical SMILES for N-[3-[5-[2-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide is COCCN1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4C4=CC(NS(=O)(=O)c5ccccc5)CC=C4)n3)cn2)CC1.

What is the InChIKey of N-[3-[5-[2-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide?

The InChIKey is BDLIJEQEQHLAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O3S2/c1-24(2)33-39-31(25-8-7-9-26(22-25)40-47(43,44)28-10-5-4-6-11-28)32(46-33)29-14-15-35-34(38-29)37-27-12-13-30(36-23-27)42-18-16-41(17-19-42)20-21-45-3/h4-8,10-15,22-24,26,40H,9,16-21H2,1-3H3,(H,35,37,38).

What are the key properties of N-[3-[5-[2-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide?

N-[3-[5-[2-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide has a molecular weight of 672.88 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]cyclohexa-2,4-dien-1-yl]benzenesulfonamide is sourced from PubChem (CID 70853951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).