N-[7-[4-amino-1-[(3R)-1-prop-1-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(dimethylamino)benzamide

C29H32N8O3 — CID 175585094

About N-[7-[4-amino-1-[(3R)-1-prop-1-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(dimethylamino)benzamide

N-[7-[4-amino-1-[(3R)-1-prop-1-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(dimethylamino)benzamide (PubChem CID 175585094) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is N-[7-[4-amino-1-[(3R)-1-prop-1-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(dimethylamino)benzamide.

Molecular Properties

• Compound Name: N-[7-[4-amino-1-[(3R)-1-prop-1-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(dimethylamino)benzamide
• PubChem CID: 175585094
• Molecular Formula: C29H32N8O3
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.26
• IUPAC Name: N-[7-[4-amino-1-[(3R)-1-prop-1-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(dimethylamino)benzamide
• SMILES: CC=CN1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4cccc(N(C)C)c4)c4c3OCO4)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H32N8O3/c1-4-12-36-13-6-9-20(15-36)37-28-23(27(30)31-16-32-28)24(34-37)21-10-11-22(26-25(21)39-17-40-26)33-29(38)18-7-5-8-19(14-18)35(2)3/h4-5,7-8,10-12,14,16,20H,6,9,13,15,17H2,1-3H3,(H,33,38)(H2,30,31,32)/t20-/m1/s1
• InChIKey: HHCGXIVIPLRIIU-HXUWFJFHSA-N
• XLogP: 4.29
• TPSA: 123.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-amino-1-[(3R)-1-prop-1-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(dimethylamino)benzamide?

The IUPAC name of N-[7-[4-amino-1-[(3R)-1-prop-1-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(dimethylamino)benzamide (CID 175585094) is N-[7-[4-amino-1-[(3R)-1-prop-1-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(dimethylamino)benzamide.

What is the SMILES notation for N-[7-[4-amino-1-[(3R)-1-prop-1-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(dimethylamino)benzamide?

The canonical SMILES for N-[7-[4-amino-1-[(3R)-1-prop-1-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(dimethylamino)benzamide is CC=CN1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4cccc(N(C)C)c4)c4c3OCO4)c3c(N)ncnc32)C1.

What is the InChIKey of N-[7-[4-amino-1-[(3R)-1-prop-1-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(dimethylamino)benzamide?

The InChIKey is HHCGXIVIPLRIIU-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H32N8O3/c1-4-12-36-13-6-9-20(15-36)37-28-23(27(30)31-16-32-28)24(34-37)21-10-11-22(26-25(21)39-17-40-26)33-29(38)18-7-5-8-19(14-18)35(2)3/h4-5,7-8,10-12,14,16,20H,6,9,13,15,17H2,1-3H3,(H,33,38)(H2,30,31,32)/t20-/m1/s1.

What are the key properties of N-[7-[4-amino-1-[(3R)-1-prop-1-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(dimethylamino)benzamide?

N-[7-[4-amino-1-[(3R)-1-prop-1-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(dimethylamino)benzamide has a molecular weight of 540.63 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-amino-1-[(3R)-1-prop-1-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-3-(dimethylamino)benzamide is sourced from PubChem (CID 175585094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).