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

C28H30N8O3 — CID 175585132

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]-4-(methylamino)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]-4-(methylamino)benzamide (PubChem CID 175585132) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 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]-4-(methylamino)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]-4-(methylamino)benzamide
• PubChem CID: 175585132
• Molecular Formula: C28H30N8O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• 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]-4-(methylamino)benzamide
• SMILES: CC=CN1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(NC)cc4)c4c3OCO4)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H30N8O3/c1-3-12-35-13-4-5-19(14-35)36-27-22(26(29)31-15-32-27)23(34-36)20-10-11-21(25-24(20)38-16-39-25)33-28(37)17-6-8-18(30-2)9-7-17/h3,6-12,15,19,30H,4-5,13-14,16H2,1-2H3,(H,33,37)(H2,29,31,32)/t19-/m1/s1
• InChIKey: QTOMXDVLSYQARW-LJQANCHMSA-N
• XLogP: 4.27
• TPSA: 132.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
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]-4-(methylamino)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]-4-(methylamino)benzamide (CID 175585132) 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]-4-(methylamino)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]-4-(methylamino)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]-4-(methylamino)benzamide is CC=CN1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(NC)cc4)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]-4-(methylamino)benzamide?

The InChIKey is QTOMXDVLSYQARW-LJQANCHMSA-N. The full InChI is InChI=1S/C28H30N8O3/c1-3-12-35-13-4-5-19(14-35)36-27-22(26(29)31-15-32-27)23(34-36)20-10-11-21(25-24(20)38-16-39-25)33-28(37)17-6-8-18(30-2)9-7-17/h3,6-12,15,19,30H,4-5,13-14,16H2,1-2H3,(H,33,37)(H2,29,31,32)/t19-/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]-4-(methylamino)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]-4-(methylamino)benzamide has a molecular weight of 526.60 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 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]-4-(methylamino)benzamide is sourced from PubChem (CID 175585132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).