N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)benzamide

C30H29N7O3 — CID 162675508

About N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)benzamide

N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)benzamide (PubChem CID 162675508) has the molecular formula C30H29N7O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)benzamide
• PubChem CID: 162675508
• Molecular Formula: C30H29N7O3
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.23
• IUPAC Name: N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1
• InChI: InChI=1S/C30H29N7O3/c1-19-2-9-23(34-30(38)22-5-3-20(4-6-22)17-37-12-14-39-15-13-37)16-25(19)40-24-10-7-21(8-11-24)27-26-28(31)32-18-33-29(26)36-35-27/h2-11,16,18H,12-15,17H2,1H3,(H,34,38)(H3,31,32,33,35,36)
• InChIKey: HQINFJBMNVQDRJ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 131.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)benzamide?

The IUPAC name of N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)benzamide (CID 162675508) is N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)benzamide.

What is the SMILES notation for N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)benzamide?

The canonical SMILES for N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1.

What is the InChIKey of N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)benzamide?

The InChIKey is HQINFJBMNVQDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O3/c1-19-2-9-23(34-30(38)22-5-3-20(4-6-22)17-37-12-14-39-15-13-37)16-25(19)40-24-10-7-21(8-11-24)27-26-28(31)32-18-33-29(26)36-35-27/h2-11,16,18H,12-15,17H2,1H3,(H,34,38)(H3,31,32,33,35,36).

What are the key properties of N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)benzamide?

N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)benzamide has a molecular weight of 535.61 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 162675508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).