4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

C34H36F2N6O2 — CID 169305583

About 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 169305583) has the molecular formula C34H36F2N6O2 and a molecular weight of 598.70 g/mol. Its IUPAC name is 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 169305583
• Molecular Formula: C34H36F2N6O2
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.29
• IUPAC Name: 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(NCC5(N(C)C)CCC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H36F2N6O2/c1-4-21-8-5-9-22-14-24(43)15-25(27(21)22)29-28(36)30-26(17-37-29)31(38-19-33(41(2)3)10-6-11-33)40-32(39-30)44-20-34-12-7-13-42(34)18-23(35)16-34/h1,5,8-9,14-15,17,23,43H,6-7,10-13,16,18-20H2,2-3H3,(H,38,39,40)/t23-,34+/m1/s1
• InChIKey: ZUSQCKGJJNCTDB-NHOCJEJCSA-N
• XLogP: 5.52
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (CID 169305583) is 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3ncc4c(NCC5(N(C)C)CCC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is ZUSQCKGJJNCTDB-NHOCJEJCSA-N. The full InChI is InChI=1S/C34H36F2N6O2/c1-4-21-8-5-9-22-14-24(43)15-25(27(21)22)29-28(36)30-26(17-37-29)31(38-19-33(41(2)3)10-6-11-33)40-32(39-30)44-20-34-12-7-13-42(34)18-23(35)16-34/h1,5,8-9,14-15,17,23,43H,6-7,10-13,16,18-20H2,2-3H3,(H,38,39,40)/t23-,34+/m1/s1.

What are the key properties of 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 598.70 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 169305583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).