N-[6-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]-6-oxohexyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C48H57F3N10O3S2 — CID 130375992

About N-[6-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]-6-oxohexyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[6-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]-6-oxohexyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 130375992) has the molecular formula C48H57F3N10O3S2 and a molecular weight of 943.18 g/mol. Its IUPAC name is N-[6-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]-6-oxohexyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: N-[6-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]-6-oxohexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
• PubChem CID: 130375992
• Molecular Formula: C48H57F3N10O3S2
• Molecular Weight: 943.18 g/mol
• Exact Mass: 942.40
• IUPAC Name: N-[6-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]-6-oxohexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)CCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
• InChI: InChI=1S/C48H57F3N10O3S2/c1-33-34(31-59-19-16-35(17-20-59)56-46-41-28-37(29-48(49,50)51)65-47(41)54-32-53-46)14-15-43-40(33)27-36(30-52)61(43)26-23-58-21-24-60(25-22-58)45(62)13-5-4-6-18-55-66(63,64)44-12-8-9-38-39(44)10-7-11-42(38)57(2)3/h7-12,14-15,27-28,32,35,55H,4-6,13,16-26,29,31H2,1-3H3,(H,53,54,56)
• InChIKey: DECMQKYXVPNCBO-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 142.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.18
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]-6-oxohexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The IUPAC name of N-[6-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]-6-oxohexyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 130375992) is N-[6-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]-6-oxohexyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

What is the SMILES notation for N-[6-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]-6-oxohexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The canonical SMILES for N-[6-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]-6-oxohexyl]-5-(dimethylamino)naphthalene-1-sulfonamide is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)CCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1.

What is the InChIKey of N-[6-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]-6-oxohexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The InChIKey is DECMQKYXVPNCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57F3N10O3S2/c1-33-34(31-59-19-16-35(17-20-59)56-46-41-28-37(29-48(49,50)51)65-47(41)54-32-53-46)14-15-43-40(33)27-36(30-52)61(43)26-23-58-21-24-60(25-22-58)45(62)13-5-4-6-18-55-66(63,64)44-12-8-9-38-39(44)10-7-11-42(38)57(2)3/h7-12,14-15,27-28,32,35,55H,4-6,13,16-26,29,31H2,1-3H3,(H,53,54,56).

What are the key properties of N-[6-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]-6-oxohexyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

N-[6-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]-6-oxohexyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 943.18 g/mol, XLogP of 7.91, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazin-1-yl]-6-oxohexyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 130375992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).