[5-ethynyl-6-fluoro-4-[2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-7-yl]naphthalen-2-yl] propan-2-yl carbonate

C39H45F2N5O7 — CID 166550794

About [5-ethynyl-6-fluoro-4-[2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-7-yl]naphthalen-2-yl] propan-2-yl carbonate

[5-ethynyl-6-fluoro-4-[2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-7-yl]naphthalen-2-yl] propan-2-yl carbonate (PubChem CID 166550794) has the molecular formula C39H45F2N5O7 and a molecular weight of 733.81 g/mol. Its IUPAC name is [5-ethynyl-6-fluoro-4-[2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-7-yl]naphthalen-2-yl] propan-2-yl carbonate.

Molecular Properties

• Compound Name: [5-ethynyl-6-fluoro-4-[2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-7-yl]naphthalen-2-yl] propan-2-yl carbonate
• PubChem CID: 166550794
• Molecular Formula: C39H45F2N5O7
• Molecular Weight: 733.81 g/mol
• Exact Mass: 733.33
• IUPAC Name: [5-ethynyl-6-fluoro-4-[2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-7-yl]naphthalen-2-yl] propan-2-yl carbonate
• SMILES: C#Cc1c(F)ccc2cc(OC(=O)OC(C)C)cc(C3COc4c(NCC5(N(C)C(=O)C=C)CCCC5)nc(OC[C@]5(C)C[C@@H](F)CN5C)nc4O3)c12
• InChI: InChI=1S/C39H45F2N5O7/c1-8-27-29(41)13-12-24-16-26(52-37(48)51-23(3)4)17-28(32(24)27)30-20-49-33-34(42-21-39(14-10-11-15-39)46(7)31(47)9-2)43-36(44-35(33)53-30)50-22-38(5)18-25(40)19-45(38)6/h1,9,12-13,16-17,23,25,30H,2,10-11,14-15,18-22H2,3-7H3,(H,42,43,44)/t25-,30?,38+/m1/s1
• InChIKey: VBVMVNCJIYSMON-MOAKQUBPSA-N
• XLogP: 6.37
• TPSA: 124.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.81
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-ethynyl-6-fluoro-4-[2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-7-yl]naphthalen-2-yl] propan-2-yl carbonate?

The IUPAC name of [5-ethynyl-6-fluoro-4-[2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-7-yl]naphthalen-2-yl] propan-2-yl carbonate (CID 166550794) is [5-ethynyl-6-fluoro-4-[2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-7-yl]naphthalen-2-yl] propan-2-yl carbonate.

What is the SMILES notation for [5-ethynyl-6-fluoro-4-[2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-7-yl]naphthalen-2-yl] propan-2-yl carbonate?

The canonical SMILES for [5-ethynyl-6-fluoro-4-[2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-7-yl]naphthalen-2-yl] propan-2-yl carbonate is C#Cc1c(F)ccc2cc(OC(=O)OC(C)C)cc(C3COc4c(NCC5(N(C)C(=O)C=C)CCCC5)nc(OC[C@]5(C)C[C@@H](F)CN5C)nc4O3)c12.

What is the InChIKey of [5-ethynyl-6-fluoro-4-[2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-7-yl]naphthalen-2-yl] propan-2-yl carbonate?

The InChIKey is VBVMVNCJIYSMON-MOAKQUBPSA-N. The full InChI is InChI=1S/C39H45F2N5O7/c1-8-27-29(41)13-12-24-16-26(52-37(48)51-23(3)4)17-28(32(24)27)30-20-49-33-34(42-21-39(14-10-11-15-39)46(7)31(47)9-2)43-36(44-35(33)53-30)50-22-38(5)18-25(40)19-45(38)6/h1,9,12-13,16-17,23,25,30H,2,10-11,14-15,18-22H2,3-7H3,(H,42,43,44)/t25-,30?,38+/m1/s1.

What are the key properties of [5-ethynyl-6-fluoro-4-[2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-7-yl]naphthalen-2-yl] propan-2-yl carbonate?

[5-ethynyl-6-fluoro-4-[2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-7-yl]naphthalen-2-yl] propan-2-yl carbonate has a molecular weight of 733.81 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethynyl-6-fluoro-4-[2-[[(2S,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-4-[[1-[methyl(prop-2-enoyl)amino]cyclopentyl]methylamino]-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-7-yl]naphthalen-2-yl] propan-2-yl carbonate is sourced from PubChem (CID 166550794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).