(4S)-3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C21H21N7O2S — CID 135898214

About (4S)-3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135898214) has the molecular formula C21H21N7O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is (4S)-3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

• Compound Name: (4S)-3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• PubChem CID: 135898214
• Molecular Formula: C21H21N7O2S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.15
• IUPAC Name: (4S)-3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
• SMILES: Cc1nn(-c2ncnc3nc[nH]c23)c2c1[C@H](c1ccc(OC(C)C)cc1)SCC(=O)N2
• InChI: InChI=1S/C21H21N7O2S/c1-11(2)30-14-6-4-13(5-7-14)18-16-12(3)27-28(20(16)26-15(29)8-31-18)21-17-19(23-9-22-17)24-10-25-21/h4-7,9-11,18H,8H2,1-3H3,(H,26,29)(H,22,23,24,25)/t18-/m0/s1
• InChIKey: OCRJHZRZKLLAEW-SFHVURJKSA-N
• XLogP: 3.41
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The IUPAC name of (4S)-3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135898214) is (4S)-3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

What is the SMILES notation for (4S)-3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The canonical SMILES for (4S)-3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ncnc3nc[nH]c23)c2c1[C@H](c1ccc(OC(C)C)cc1)SCC(=O)N2.

What is the InChIKey of (4S)-3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

The InChIKey is OCRJHZRZKLLAEW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N7O2S/c1-11(2)30-14-6-4-13(5-7-14)18-16-12(3)27-28(20(16)26-15(29)8-31-18)21-17-19(23-9-22-17)24-10-25-21/h4-7,9-11,18H,8H2,1-3H3,(H,26,29)(H,22,23,24,25)/t18-/m0/s1.

What are the key properties of (4S)-3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?

(4S)-3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 435.51 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135898214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).