5-chloro-2-N-[2-[(4R)-2-[[5-[(7-methoxy-1-methylbenzotriazol-5-yl)methyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]cyclopentyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C44H49ClN8O6S2 — CID 146312658

About 5-chloro-2-N-[2-[(4R)-2-[[5-[(7-methoxy-1-methylbenzotriazol-5-yl)methyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]cyclopentyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-[(4R)-2-[[5-[(7-methoxy-1-methylbenzotriazol-5-yl)methyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]cyclopentyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 146312658) has the molecular formula C44H49ClN8O6S2 and a molecular weight of 885.51 g/mol. Its IUPAC name is 5-chloro-2-N-[2-[(4R)-2-[[5-[(7-methoxy-1-methylbenzotriazol-5-yl)methyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]cyclopentyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-[(4R)-2-[[5-[(7-methoxy-1-methylbenzotriazol-5-yl)methyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]cyclopentyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 146312658
• Molecular Formula: C44H49ClN8O6S2
• Molecular Weight: 885.51 g/mol
• Exact Mass: 884.29
• IUPAC Name: 5-chloro-2-N-[2-[(4R)-2-[[5-[(7-methoxy-1-methylbenzotriazol-5-yl)methyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]cyclopentyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(Cc2ccc(C)c(CN3C[C@@H](C)Oc4cc(C5CCCC5Nc5ncc(Cl)c(Nc6ccccc6S(=O)(=O)C(C)C)n5)ccc4S3(=O)=O)c2)cc2nnn(C)c12
• InChI: InChI=1S/C44H49ClN8O6S2/c1-26(2)60(54,55)40-13-8-7-11-36(40)47-43-34(45)23-46-44(49-43)48-35-12-9-10-33(35)31-16-17-41-38(22-31)59-28(4)24-53(61(41,56)57)25-32-19-29(15-14-27(32)3)18-30-20-37-42(39(21-30)58-6)52(5)51-50-37/h7-8,11,13-17,19-23,26,28,33,35H,9-10,12,18,24-25H2,1-6H3,(H2,46,47,48,49)/t28-,33?,35?/m1/s1
• InChIKey: NPDASGHYPRRFBF-HJZSFMJMSA-N
• XLogP: 7.97
• TPSA: 170.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.51
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-[(4R)-2-[[5-[(7-methoxy-1-methylbenzotriazol-5-yl)methyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]cyclopentyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[2-[(4R)-2-[[5-[(7-methoxy-1-methylbenzotriazol-5-yl)methyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]cyclopentyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 146312658) is 5-chloro-2-N-[2-[(4R)-2-[[5-[(7-methoxy-1-methylbenzotriazol-5-yl)methyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]cyclopentyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[2-[(4R)-2-[[5-[(7-methoxy-1-methylbenzotriazol-5-yl)methyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]cyclopentyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[2-[(4R)-2-[[5-[(7-methoxy-1-methylbenzotriazol-5-yl)methyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]cyclopentyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc(Cc2ccc(C)c(CN3C[C@@H](C)Oc4cc(C5CCCC5Nc5ncc(Cl)c(Nc6ccccc6S(=O)(=O)C(C)C)n5)ccc4S3(=O)=O)c2)cc2nnn(C)c12.

What is the InChIKey of 5-chloro-2-N-[2-[(4R)-2-[[5-[(7-methoxy-1-methylbenzotriazol-5-yl)methyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]cyclopentyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is NPDASGHYPRRFBF-HJZSFMJMSA-N. The full InChI is InChI=1S/C44H49ClN8O6S2/c1-26(2)60(54,55)40-13-8-7-11-36(40)47-43-34(45)23-46-44(49-43)48-35-12-9-10-33(35)31-16-17-41-38(22-31)59-28(4)24-53(61(41,56)57)25-32-19-29(15-14-27(32)3)18-30-20-37-42(39(21-30)58-6)52(5)51-50-37/h7-8,11,13-17,19-23,26,28,33,35H,9-10,12,18,24-25H2,1-6H3,(H2,46,47,48,49)/t28-,33?,35?/m1/s1.

What are the key properties of 5-chloro-2-N-[2-[(4R)-2-[[5-[(7-methoxy-1-methylbenzotriazol-5-yl)methyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]cyclopentyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

5-chloro-2-N-[2-[(4R)-2-[[5-[(7-methoxy-1-methylbenzotriazol-5-yl)methyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]cyclopentyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 885.51 g/mol, XLogP of 7.97, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-[(4R)-2-[[5-[(7-methoxy-1-methylbenzotriazol-5-yl)methyl]-2-methylphenyl]methyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-7-yl]cyclopentyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 146312658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).