N-[5-[(E)-2-chloroprop-1-enyl]-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrimidin-4-yl]-N-(3-hydroxy-3-methylbutan-2-yl)formamide

C31H44ClN5O2S — CID 170953861

About N-[5-[(E)-2-chloroprop-1-enyl]-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrimidin-4-yl]-N-(3-hydroxy-3-methylbutan-2-yl)formamide

N-[5-[(E)-2-chloroprop-1-enyl]-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrimidin-4-yl]-N-(3-hydroxy-3-methylbutan-2-yl)formamide (PubChem CID 170953861) has the molecular formula C31H44ClN5O2S and a molecular weight of 586.25 g/mol. Its IUPAC name is N-[5-[(E)-2-chloroprop-1-enyl]-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrimidin-4-yl]-N-(3-hydroxy-3-methylbutan-2-yl)formamide.

Molecular Properties

• Compound Name: N-[5-[(E)-2-chloroprop-1-enyl]-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrimidin-4-yl]-N-(3-hydroxy-3-methylbutan-2-yl)formamide
• PubChem CID: 170953861
• Molecular Formula: C31H44ClN5O2S
• Molecular Weight: 586.25 g/mol
• Exact Mass: 585.29
• IUPAC Name: N-[5-[(E)-2-chloroprop-1-enyl]-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrimidin-4-yl]-N-(3-hydroxy-3-methylbutan-2-yl)formamide
• SMILES: C/C(Cl)=C\c1cnc(Nc2ccc(SC3CC4(CCN(C(C)C)CC4)C3)cc2C)nc1N(C=O)C(C)C(C)(C)O
• InChI: InChI=1S/C31H44ClN5O2S/c1-20(2)36-12-10-31(11-13-36)16-26(17-31)40-25-8-9-27(21(3)14-25)34-29-33-18-24(15-22(4)32)28(35-29)37(19-38)23(5)30(6,7)39/h8-9,14-15,18-20,23,26,39H,10-13,16-17H2,1-7H3,(H,33,34,35)/b22-15+
• InChIKey: FRPVEMWCHZTCCE-PXLXIMEGSA-N
• XLogP: 7.00
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.25
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-2-chloroprop-1-enyl]-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrimidin-4-yl]-N-(3-hydroxy-3-methylbutan-2-yl)formamide?

The IUPAC name of N-[5-[(E)-2-chloroprop-1-enyl]-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrimidin-4-yl]-N-(3-hydroxy-3-methylbutan-2-yl)formamide (CID 170953861) is N-[5-[(E)-2-chloroprop-1-enyl]-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrimidin-4-yl]-N-(3-hydroxy-3-methylbutan-2-yl)formamide.

What is the SMILES notation for N-[5-[(E)-2-chloroprop-1-enyl]-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrimidin-4-yl]-N-(3-hydroxy-3-methylbutan-2-yl)formamide?

The canonical SMILES for N-[5-[(E)-2-chloroprop-1-enyl]-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrimidin-4-yl]-N-(3-hydroxy-3-methylbutan-2-yl)formamide is C/C(Cl)=C\c1cnc(Nc2ccc(SC3CC4(CCN(C(C)C)CC4)C3)cc2C)nc1N(C=O)C(C)C(C)(C)O.

What is the InChIKey of N-[5-[(E)-2-chloroprop-1-enyl]-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrimidin-4-yl]-N-(3-hydroxy-3-methylbutan-2-yl)formamide?

The InChIKey is FRPVEMWCHZTCCE-PXLXIMEGSA-N. The full InChI is InChI=1S/C31H44ClN5O2S/c1-20(2)36-12-10-31(11-13-36)16-26(17-31)40-25-8-9-27(21(3)14-25)34-29-33-18-24(15-22(4)32)28(35-29)37(19-38)23(5)30(6,7)39/h8-9,14-15,18-20,23,26,39H,10-13,16-17H2,1-7H3,(H,33,34,35)/b22-15+.

What are the key properties of N-[5-[(E)-2-chloroprop-1-enyl]-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrimidin-4-yl]-N-(3-hydroxy-3-methylbutan-2-yl)formamide?

N-[5-[(E)-2-chloroprop-1-enyl]-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrimidin-4-yl]-N-(3-hydroxy-3-methylbutan-2-yl)formamide has a molecular weight of 586.25 g/mol, XLogP of 7.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(E)-2-chloroprop-1-enyl]-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrimidin-4-yl]-N-(3-hydroxy-3-methylbutan-2-yl)formamide is sourced from PubChem (CID 170953861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).