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

C30H29N9O3 — CID 22347279

About N-[4-[4-amino-1-[1-(1,3-oxazol-4-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-oxazol-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 22347279) has the molecular formula C30H29N9O3 and a molecular weight of 563.62 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-(1,3-oxazol-4-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-oxazol-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 22347279
• Molecular Formula: C30H29N9O3
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.24
• IUPAC Name: N-[4-[4-amino-1-[1-(1,3-oxazol-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2nn(C3CCN(c4cocn4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C30H29N9O3/c1-37-22-6-4-3-5-18(22)13-23(37)30(40)35-21-8-7-19(14-24(21)41-2)27-26-28(31)32-16-33-29(26)39(36-27)20-9-11-38(12-10-20)25-15-42-17-34-25/h3-8,13-17,20H,9-12H2,1-2H3,(H,35,40)(H2,31,32,33)
• InChIKey: NCHZWUGMIAUCKQ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 142.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	4.66
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-oxazol-4-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-oxazol-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 22347279) is N-[4-[4-amino-1-[1-(1,3-oxazol-4-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-oxazol-4-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-oxazol-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2nn(C3CCN(c4cocn4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

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

The InChIKey is NCHZWUGMIAUCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O3/c1-37-22-6-4-3-5-18(22)13-23(37)30(40)35-21-8-7-19(14-24(21)41-2)27-26-28(31)32-16-33-29(26)39(36-27)20-9-11-38(12-10-20)25-15-42-17-34-25/h3-8,13-17,20H,9-12H2,1-2H3,(H,35,40)(H2,31,32,33).

What are the key properties of N-[4-[4-amino-1-[1-(1,3-oxazol-4-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-oxazol-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 563.62 g/mol, XLogP of 4.66, 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-oxazol-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 22347279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).