N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-3-chloro-4-(2-hydroxyethylamino)benzamide;3-chloro-N-[3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-4-(2-hydroxyethylamino)benzamide

C46H46Cl3N13O6 — CID 157127430

About N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-3-chloro-4-(2-hydroxyethylamino)benzamide;3-chloro-N-[3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-4-(2-hydroxyethylamino)benzamide

N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-3-chloro-4-(2-hydroxyethylamino)benzamide;3-chloro-N-[3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-4-(2-hydroxyethylamino)benzamide (PubChem CID 157127430) has the molecular formula C46H46Cl3N13O6 and a molecular weight of 983.32 g/mol. Its IUPAC name is N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-3-chloro-4-(2-hydroxyethylamino)benzamide;3-chloro-N-[3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-4-(2-hydroxyethylamino)benzamide.

Molecular Properties

• Compound Name: N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-3-chloro-4-(2-hydroxyethylamino)benzamide;3-chloro-N-[3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-4-(2-hydroxyethylamino)benzamide
• PubChem CID: 157127430
• Molecular Formula: C46H46Cl3N13O6
• Molecular Weight: 983.32 g/mol
• Exact Mass: 981.28
• IUPAC Name: N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-3-chloro-4-(2-hydroxyethylamino)benzamide;3-chloro-N-[3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-4-(2-hydroxyethylamino)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(NCCO)c(Cl)c2)cc1OCc1nn(C)c2ncnc(Cl)c12.Cc1ccc(NC(=O)c2ccc(NCCO)c(Cl)c2)cc1OCc1nn(C)c2ncnc(N)c12
• InChI: InChI=1S/C23H22Cl2N6O3.C23H24ClN7O3/c2*1-13-3-5-15(29-23(33)14-4-6-17(16(24)9-14)26-7-8-32)10-19(13)34-11-18-20-21(25)27-12-28-22(20)31(2)30-18/h3-6,9-10,12,26,32H,7-8,11H2,1-2H3,(H,29,33);3-6,9-10,12,26,32H,7-8,11H2,1-2H3,(H,29,33)(H2,25,27,28)
• InChIKey: AIRAXZNVDTZNNF-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 254.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	983.32
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-3-chloro-4-(2-hydroxyethylamino)benzamide;3-chloro-N-[3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-4-(2-hydroxyethylamino)benzamide?

The IUPAC name of N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-3-chloro-4-(2-hydroxyethylamino)benzamide;3-chloro-N-[3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-4-(2-hydroxyethylamino)benzamide (CID 157127430) is N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-3-chloro-4-(2-hydroxyethylamino)benzamide;3-chloro-N-[3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-4-(2-hydroxyethylamino)benzamide.

What is the SMILES notation for N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-3-chloro-4-(2-hydroxyethylamino)benzamide;3-chloro-N-[3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-4-(2-hydroxyethylamino)benzamide?

The canonical SMILES for N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-3-chloro-4-(2-hydroxyethylamino)benzamide;3-chloro-N-[3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-4-(2-hydroxyethylamino)benzamide is Cc1ccc(NC(=O)c2ccc(NCCO)c(Cl)c2)cc1OCc1nn(C)c2ncnc(Cl)c12.Cc1ccc(NC(=O)c2ccc(NCCO)c(Cl)c2)cc1OCc1nn(C)c2ncnc(N)c12.

What is the InChIKey of N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-3-chloro-4-(2-hydroxyethylamino)benzamide;3-chloro-N-[3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-4-(2-hydroxyethylamino)benzamide?

The InChIKey is AIRAXZNVDTZNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O3.C23H24ClN7O3/c2*1-13-3-5-15(29-23(33)14-4-6-17(16(24)9-14)26-7-8-32)10-19(13)34-11-18-20-21(25)27-12-28-22(20)31(2)30-18/h3-6,9-10,12,26,32H,7-8,11H2,1-2H3,(H,29,33);3-6,9-10,12,26,32H,7-8,11H2,1-2H3,(H,29,33)(H2,25,27,28).

What are the key properties of N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-3-chloro-4-(2-hydroxyethylamino)benzamide;3-chloro-N-[3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-4-(2-hydroxyethylamino)benzamide?

N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-3-chloro-4-(2-hydroxyethylamino)benzamide;3-chloro-N-[3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-4-(2-hydroxyethylamino)benzamide has a molecular weight of 983.32 g/mol, XLogP of 7.36, 16 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-3-chloro-4-(2-hydroxyethylamino)benzamide;3-chloro-N-[3-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-3-yl)methoxy]-4-methylphenyl]-4-(2-hydroxyethylamino)benzamide is sourced from PubChem (CID 157127430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).