N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

C40H52N8O3S — CID 142376292

About N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (PubChem CID 142376292) has the molecular formula C40H52N8O3S and a molecular weight of 724.98 g/mol. Its IUPAC name is N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• PubChem CID: 142376292
• Molecular Formula: C40H52N8O3S
• Molecular Weight: 724.98 g/mol
• Exact Mass: 724.39
• IUPAC Name: N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• SMILES: CCNc1ccc(C(c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3=O)c2)C(C)(C)NC(=O)c2cnc(N3CCN(C)CC3)nc2)c(C)c1N
• InChI: InChI=1S/C40H52N8O3S/c1-8-42-33-16-15-32(28(4)37(33)41)36(40(5,6)45-38(49)31-22-43-39(44-23-31)47-19-17-46(7)18-20-47)29-14-13-26(2)30(21-29)25-48-24-27(3)51-34-11-9-10-12-35(34)52(48)50/h9-16,21-23,27,36,42H,8,17-20,24-25,41H2,1-7H3,(H,45,49)/t27-,36?,52?/m1/s1
• InChIKey: KHQPUEGHDMZQIH-MPWOPVJFSA-N
• XLogP: 5.51
• TPSA: 128.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.98
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?

The IUPAC name of N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (CID 142376292) is N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.

What is the SMILES notation for N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?

The canonical SMILES for N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is CCNc1ccc(C(c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3=O)c2)C(C)(C)NC(=O)c2cnc(N3CCN(C)CC3)nc2)c(C)c1N.

What is the InChIKey of N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?

The InChIKey is KHQPUEGHDMZQIH-MPWOPVJFSA-N. The full InChI is InChI=1S/C40H52N8O3S/c1-8-42-33-16-15-32(28(4)37(33)41)36(40(5,6)45-38(49)31-22-43-39(44-23-31)47-19-17-46(7)18-20-47)29-14-13-26(2)30(21-29)25-48-24-27(3)51-34-11-9-10-12-35(34)52(48)50/h9-16,21-23,27,36,42H,8,17-20,24-25,41H2,1-7H3,(H,45,49)/t27-,36?,52?/m1/s1.

What are the key properties of N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?

N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 724.98 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 142376292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).