N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-2-carboxamide;3-[[3-[4-[[1-(2-carboxyethyl)indole-2-carbonyl]amino]-3-methoxyphenyl]-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid;diacetate

C66H75N17O13 — CID 157434126

About N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-2-carboxamide;3-[[3-[4-[[1-(2-carboxyethyl)indole-2-carbonyl]amino]-3-methoxyphenyl]-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid;diacetate

N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-2-carboxamide;3-[[3-[4-[[1-(2-carboxyethyl)indole-2-carbonyl]amino]-3-methoxyphenyl]-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid;diacetate (PubChem CID 157434126) has the molecular formula C66H75N17O13 and a molecular weight of 1314.43 g/mol. Its IUPAC name is N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-2-carboxamide;3-[[3-[4-[[1-(2-carboxyethyl)indole-2-carbonyl]amino]-3-methoxyphenyl]-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid;diacetate.

Molecular Properties

• Compound Name: N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-2-carboxamide;3-[[3-[4-[[1-(2-carboxyethyl)indole-2-carbonyl]amino]-3-methoxyphenyl]-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid;diacetate
• PubChem CID: 157434126
• Molecular Formula: C66H75N17O13
• Molecular Weight: 1314.43 g/mol
• Exact Mass: 1313.57
• IUPAC Name: N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-2-carboxamide;3-[[3-[4-[[1-(2-carboxyethyl)indole-2-carbonyl]amino]-3-methoxyphenyl]-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid;diacetate
• SMILES: CC(=O)[O-].CC(=O)[O-].COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1CC(=O)N(C)C.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(NCCC(=O)O)c23)ccc1NC(=O)c1cc2ccccc2n1CCC(=O)O
• InChI: InChI=1S/C32H34N8O6.C30H33N9O3.2C2H4O2/c1-46-25-17-20(6-7-22(25)37-32(45)24-16-19-4-2-3-5-23(19)39(24)15-11-27(43)44)29-28-30(34-14-10-26(41)42)35-18-36-31(28)40(38-29)21-8-12-33-13-9-21;1-37(2)25(40)16-38-22-7-5-4-6-18(22)14-23(38)30(41)35-21-9-8-19(15-24(21)42-3)27-26-28(31)33-17-34-29(26)39(36-27)20-10-12-32-13-11-20;2*1-2(3)4/h2-7,16-18,21,33H,8-15H2,1H3,(H,37,45)(H,41,42)(H,43,44)(H,34,35,36);4-9,14-15,17,20,32H,10-13,16H2,1-3H3,(H,35,41)(H2,31,33,34);2*1H3,(H,3,4)
• InChIKey: STULDKCDGVILIG-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 420.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.43
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-2-carboxamide;3-[[3-[4-[[1-(2-carboxyethyl)indole-2-carbonyl]amino]-3-methoxyphenyl]-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid;diacetate?

The IUPAC name of N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-2-carboxamide;3-[[3-[4-[[1-(2-carboxyethyl)indole-2-carbonyl]amino]-3-methoxyphenyl]-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid;diacetate (CID 157434126) is N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-2-carboxamide;3-[[3-[4-[[1-(2-carboxyethyl)indole-2-carbonyl]amino]-3-methoxyphenyl]-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid;diacetate.

What is the SMILES notation for N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-2-carboxamide;3-[[3-[4-[[1-(2-carboxyethyl)indole-2-carbonyl]amino]-3-methoxyphenyl]-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid;diacetate?

The canonical SMILES for N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-2-carboxamide;3-[[3-[4-[[1-(2-carboxyethyl)indole-2-carbonyl]amino]-3-methoxyphenyl]-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid;diacetate is CC(=O)[O-].CC(=O)[O-].COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1CC(=O)N(C)C.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(NCCC(=O)O)c23)ccc1NC(=O)c1cc2ccccc2n1CCC(=O)O.

What is the InChIKey of N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-2-carboxamide;3-[[3-[4-[[1-(2-carboxyethyl)indole-2-carbonyl]amino]-3-methoxyphenyl]-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid;diacetate?

The InChIKey is STULDKCDGVILIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O6.C30H33N9O3.2C2H4O2/c1-46-25-17-20(6-7-22(25)37-32(45)24-16-19-4-2-3-5-23(19)39(24)15-11-27(43)44)29-28-30(34-14-10-26(41)42)35-18-36-31(28)40(38-29)21-8-12-33-13-9-21;1-37(2)25(40)16-38-22-7-5-4-6-18(22)14-23(38)30(41)35-21-9-8-19(15-24(21)42-3)27-26-28(31)33-17-34-29(26)39(36-27)20-10-12-32-13-11-20;2*1-2(3)4/h2-7,16-18,21,33H,8-15H2,1H3,(H,37,45)(H,41,42)(H,43,44)(H,34,35,36);4-9,14-15,17,20,32H,10-13,16H2,1-3H3,(H,35,41)(H2,31,33,34);2*1H3,(H,3,4).

What are the key properties of N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-2-carboxamide;3-[[3-[4-[[1-(2-carboxyethyl)indole-2-carbonyl]amino]-3-methoxyphenyl]-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid;diacetate?

N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-2-carboxamide;3-[[3-[4-[[1-(2-carboxyethyl)indole-2-carbonyl]amino]-3-methoxyphenyl]-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid;diacetate has a molecular weight of 1314.43 g/mol, XLogP of 2.76, 19 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-[2-(dimethylamino)-2-oxoethyl]indole-2-carboxamide;3-[[3-[4-[[1-(2-carboxyethyl)indole-2-carbonyl]amino]-3-methoxyphenyl]-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid;diacetate is sourced from PubChem (CID 157434126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).