bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone);5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;pyridine-4-carboxylic acid;hydrochloride

C72H81ClN30O7 — CID 159410636

About bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone);5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;pyridine-4-carboxylic acid;hydrochloride

bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone);5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;pyridine-4-carboxylic acid;hydrochloride (PubChem CID 159410636) has the molecular formula C72H81ClN30O7 and a molecular weight of 1514.10 g/mol. Its IUPAC name is bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone);5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;pyridine-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone);5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;pyridine-4-carboxylic acid;hydrochloride
• PubChem CID: 159410636
• Molecular Formula: C72H81ClN30O7
• Molecular Weight: 1514.10 g/mol
• Exact Mass: 1512.66
• IUPAC Name: bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone);5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;pyridine-4-carboxylic acid;hydrochloride
• SMILES: Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)c3ccncc3)CC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)c3ccncc3)CC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCNCC2)cn1.O=C(O)c1ccncc1
• InChI: InChI=1S/2C24H26N10O2.C18H23N9O.C6H5NO2.ClH/c2*25-23-27-13-17(14-28-23)20-19-15-29-34(21(19)31-24(30-20)33-9-11-36-12-10-33)18-3-7-32(8-4-18)22(35)16-1-5-26-6-2-16;19-17-21-9-12(10-22-17)15-14-11-23-27(13-1-3-20-4-2-13)16(14)25-18(24-15)26-5-7-28-8-6-26;8-6(9)5-1-3-7-4-2-5;/h2*1-2,5-6,13-15,18H,3-4,7-12H2,(H2,25,27,28);9-11,13,20H,1-8H2,(H2,19,21,22);1-4H,(H,8,9);1H
• InChIKey: SSEUATYRAGEQQC-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 452.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1514.10
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone);5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;pyridine-4-carboxylic acid;hydrochloride?

The IUPAC name of bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone);5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;pyridine-4-carboxylic acid;hydrochloride (CID 159410636) is bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone);5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;pyridine-4-carboxylic acid;hydrochloride.

What is the SMILES notation for bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone);5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;pyridine-4-carboxylic acid;hydrochloride?

The canonical SMILES for bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone);5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;pyridine-4-carboxylic acid;hydrochloride is Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)c3ccncc3)CC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)c3ccncc3)CC2)cn1.Nc1ncc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCNCC2)cn1.O=C(O)c1ccncc1.

What is the InChIKey of bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone);5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;pyridine-4-carboxylic acid;hydrochloride?

The InChIKey is SSEUATYRAGEQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H26N10O2.C18H23N9O.C6H5NO2.ClH/c2*25-23-27-13-17(14-28-23)20-19-15-29-34(21(19)31-24(30-20)33-9-11-36-12-10-33)18-3-7-32(8-4-18)22(35)16-1-5-26-6-2-16;19-17-21-9-12(10-22-17)15-14-11-23-27(13-1-3-20-4-2-13)16(14)25-18(24-15)26-5-7-28-8-6-26;8-6(9)5-1-3-7-4-2-5;/h2*1-2,5-6,13-15,18H,3-4,7-12H2,(H2,25,27,28);9-11,13,20H,1-8H2,(H2,19,21,22);1-4H,(H,8,9);1H.

What are the key properties of bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone);5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;pyridine-4-carboxylic acid;hydrochloride?

bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone);5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;pyridine-4-carboxylic acid;hydrochloride has a molecular weight of 1514.10 g/mol, XLogP of 4.98, 12 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-4-ylmethanone);5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;pyridine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 159410636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).