N-[4-[4-amino-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C30H29N9O2S — CID 22346740

About N-[4-[4-amino-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 22346740) has the molecular formula C30H29N9O2S and a molecular weight of 579.69 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 22346740
• Molecular Formula: C30H29N9O2S
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.22
• IUPAC Name: N-[4-[4-amino-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2nn(C3CCN(c4nccs4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C30H29N9O2S/c1-37-22-6-4-3-5-18(22)15-23(37)29(40)35-21-8-7-19(16-24(21)41-2)26-25-27(31)33-17-34-28(25)39(36-26)20-9-12-38(13-10-20)30-32-11-14-42-30/h3-8,11,14-17,20H,9-10,12-13H2,1-2H3,(H,35,40)(H2,31,33,34)
• InChIKey: BXPBAGXITGWAFH-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 129.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The IUPAC name of N-[4-[4-amino-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 22346740) is N-[4-[4-amino-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

What is the SMILES notation for N-[4-[4-amino-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[4-[4-amino-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2nn(C3CCN(c4nccs4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

What is the InChIKey of N-[4-[4-amino-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The InChIKey is BXPBAGXITGWAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O2S/c1-37-22-6-4-3-5-18(22)15-23(37)29(40)35-21-8-7-19(16-24(21)41-2)26-25-27(31)33-17-34-28(25)39(36-26)20-9-12-38(13-10-20)30-32-11-14-42-30/h3-8,11,14-17,20H,9-10,12-13H2,1-2H3,(H,35,40)(H2,31,33,34).

What are the key properties of N-[4-[4-amino-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

N-[4-[4-amino-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 579.69 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 22346740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).