3,4,5-trimethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

C24H34N6O4S — CID 16904642

About 3,4,5-trimethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

3,4,5-trimethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16904642) has the molecular formula C24H34N6O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• PubChem CID: 16904642
• Molecular Formula: C24H34N6O4S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.24
• IUPAC Name: 3,4,5-trimethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• SMILES: COc1cc(C(=O)NCCn2ncc3c(NCC(C)C)nc(SC(C)C)nc32)cc(OC)c1OC
• InChI: InChI=1S/C24H34N6O4S/c1-14(2)12-26-21-17-13-27-30(22(17)29-24(28-21)35-15(3)4)9-8-25-23(31)16-10-18(32-5)20(34-7)19(11-16)33-6/h10-11,13-15H,8-9,12H2,1-7H3,(H,25,31)(H,26,28,29)
• InChIKey: PLVUSORXGJFWJP-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16904642) is 3,4,5-trimethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

What is the SMILES notation for 3,4,5-trimethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?

The canonical SMILES for 3,4,5-trimethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is COc1cc(C(=O)NCCn2ncc3c(NCC(C)C)nc(SC(C)C)nc32)cc(OC)c1OC.

What is the InChIKey of 3,4,5-trimethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?

The InChIKey is PLVUSORXGJFWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O4S/c1-14(2)12-26-21-17-13-27-30(22(17)29-24(28-21)35-15(3)4)9-8-25-23(31)16-10-18(32-5)20(34-7)19(11-16)33-6/h10-11,13-15H,8-9,12H2,1-7H3,(H,25,31)(H,26,28,29).

What are the key properties of 3,4,5-trimethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?

3,4,5-trimethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 502.64 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16904642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).