2-(4-chlorophenyl)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

C19H23ClN6OS — CID 16901019

About 2-(4-chlorophenyl)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

2-(4-chlorophenyl)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16901019) has the molecular formula C19H23ClN6OS and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
• PubChem CID: 16901019
• Molecular Formula: C19H23ClN6OS
• Molecular Weight: 418.95 g/mol
• Exact Mass: 418.13
• IUPAC Name: 2-(4-chlorophenyl)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
• SMILES: CSc1nc(NC(C)C)c2cnn(CCNC(=O)Cc3ccc(Cl)cc3)c2n1
• InChI: InChI=1S/C19H23ClN6OS/c1-12(2)23-17-15-11-22-26(18(15)25-19(24-17)28-3)9-8-21-16(27)10-13-4-6-14(20)7-5-13/h4-7,11-12H,8-10H2,1-3H3,(H,21,27)(H,23,24,25)
• InChIKey: XRSKLGIRGJWMIF-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.95
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16901019) is 2-(4-chlorophenyl)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is CSc1nc(NC(C)C)c2cnn(CCNC(=O)Cc3ccc(Cl)cc3)c2n1.

What is the InChIKey of 2-(4-chlorophenyl)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?

The InChIKey is XRSKLGIRGJWMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6OS/c1-12(2)23-17-15-11-22-26(18(15)25-19(24-17)28-3)9-8-21-16(27)10-13-4-6-14(20)7-5-13/h4-7,11-12H,8-10H2,1-3H3,(H,21,27)(H,23,24,25).

What are the key properties of 2-(4-chlorophenyl)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?

2-(4-chlorophenyl)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 418.95 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16901019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).