N-[5-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-8-[[4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enamide

C39H46N11O4P — CID 164563895

About N-[5-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-8-[[4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enamide

N-[5-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-8-[[4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enamide (PubChem CID 164563895) has the molecular formula C39H46N11O4P and a molecular weight of 763.84 g/mol. Its IUPAC name is N-[5-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-8-[[4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-8-[[4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enamide
• PubChem CID: 164563895
• Molecular Formula: C39H46N11O4P
• Molecular Weight: 763.84 g/mol
• Exact Mass: 763.35
• IUPAC Name: N-[5-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-8-[[4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(Nc3ccc4nccnc4c3P(C)(C)=O)c3cc[nH]c3n2)c2c(c1N1CCC(N3CCN(C4CC4)CC3)CC1)OCCO2
• InChI: InChI=1S/C39H46N11O4P/c1-4-31(51)43-29-23-30(34-35(54-22-21-53-34)33(29)50-15-10-25(11-16-50)49-19-17-48(18-20-49)24-5-6-24)45-39-46-37-26(9-12-42-37)38(47-39)44-28-8-7-27-32(41-14-13-40-27)36(28)55(2,3)52/h4,7-9,12-14,23-25H,1,5-6,10-11,15-22H2,2-3H3,(H,43,51)(H3,42,44,45,46,47)
• InChIKey: VKDVTQDXPDIOSW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 165.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.84
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-8-[[4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enamide?

The IUPAC name of N-[5-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-8-[[4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enamide (CID 164563895) is N-[5-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-8-[[4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[5-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-8-[[4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enamide?

The canonical SMILES for N-[5-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-8-[[4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(Nc3ccc4nccnc4c3P(C)(C)=O)c3cc[nH]c3n2)c2c(c1N1CCC(N3CCN(C4CC4)CC3)CC1)OCCO2.

What is the InChIKey of N-[5-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-8-[[4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enamide?

The InChIKey is VKDVTQDXPDIOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N11O4P/c1-4-31(51)43-29-23-30(34-35(54-22-21-53-34)33(29)50-15-10-25(11-16-50)49-19-17-48(18-20-49)24-5-6-24)45-39-46-37-26(9-12-42-37)38(47-39)44-28-8-7-27-32(41-14-13-40-27)36(28)55(2,3)52/h4,7-9,12-14,23-25H,1,5-6,10-11,15-22H2,2-3H3,(H,43,51)(H3,42,44,45,46,47).

What are the key properties of N-[5-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-8-[[4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enamide?

N-[5-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-8-[[4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enamide has a molecular weight of 763.84 g/mol, XLogP of 5.28, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-8-[[4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enamide is sourced from PubChem (CID 164563895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).