N-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethyl]-3-methyl-2-methylidenebutanamide;2-methoxypropane

C42H62ClN7O6S — CID 166148295

About N-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethyl]-3-methyl-2-methylidenebutanamide;2-methoxypropane

N-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethyl]-3-methyl-2-methylidenebutanamide;2-methoxypropane (PubChem CID 166148295) has the molecular formula C42H62ClN7O6S and a molecular weight of 828.52 g/mol. Its IUPAC name is N-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethyl]-3-methyl-2-methylidenebutanamide;2-methoxypropane.

Molecular Properties

• Compound Name: N-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethyl]-3-methyl-2-methylidenebutanamide;2-methoxypropane
• PubChem CID: 166148295
• Molecular Formula: C42H62ClN7O6S
• Molecular Weight: 828.52 g/mol
• Exact Mass: 827.42
• IUPAC Name: N-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethyl]-3-methyl-2-methylidenebutanamide;2-methoxypropane
• SMILES: C=C(C(=O)NCCOCCNC(=O)CCN1CCC(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1)C(C)C.COC(C)C
• InChI: InChI=1S/C38H52ClN7O5S.C4H10O/c1-25(2)28(6)37(48)41-17-22-51-21-16-40-35(47)15-20-46-18-13-29(14-19-46)31-12-11-30(23-27(31)5)43-38-42-24-32(39)36(45-38)44-33-9-7-8-10-34(33)52(49,50)26(3)4;1-4(2)5-3/h7-12,23-26,29H,6,13-22H2,1-5H3,(H,40,47)(H,41,48)(H2,42,43,44,45);4H,1-3H3
• InChIKey: UVPWYKRIABYZLT-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 163.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.52
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethyl]-3-methyl-2-methylidenebutanamide;2-methoxypropane?

The IUPAC name of N-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethyl]-3-methyl-2-methylidenebutanamide;2-methoxypropane (CID 166148295) is N-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethyl]-3-methyl-2-methylidenebutanamide;2-methoxypropane.

What is the SMILES notation for N-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethyl]-3-methyl-2-methylidenebutanamide;2-methoxypropane?

The canonical SMILES for N-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethyl]-3-methyl-2-methylidenebutanamide;2-methoxypropane is C=C(C(=O)NCCOCCNC(=O)CCN1CCC(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1)C(C)C.COC(C)C.

What is the InChIKey of N-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethyl]-3-methyl-2-methylidenebutanamide;2-methoxypropane?

The InChIKey is UVPWYKRIABYZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52ClN7O5S.C4H10O/c1-25(2)28(6)37(48)41-17-22-51-21-16-40-35(47)15-20-46-18-13-29(14-19-46)31-12-11-30(23-27(31)5)43-38-42-24-32(39)36(45-38)44-33-9-7-8-10-34(33)52(49,50)26(3)4;1-4(2)5-3/h7-12,23-26,29H,6,13-22H2,1-5H3,(H,40,47)(H,41,48)(H2,42,43,44,45);4H,1-3H3.

What are the key properties of N-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethyl]-3-methyl-2-methylidenebutanamide;2-methoxypropane?

N-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethyl]-3-methyl-2-methylidenebutanamide;2-methoxypropane has a molecular weight of 828.52 g/mol, XLogP of 7.18, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethyl]-3-methyl-2-methylidenebutanamide;2-methoxypropane is sourced from PubChem (CID 166148295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).