4-[[2-(dimethylamino)-1H-imidazol-5-yl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one

C34H33F2N7O4 — CID 171106340

About 4-[[2-(dimethylamino)-1H-imidazol-5-yl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one

4-[[2-(dimethylamino)-1H-imidazol-5-yl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one (PubChem CID 171106340) has the molecular formula C34H33F2N7O4 and a molecular weight of 641.68 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-1H-imidazol-5-yl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-[[2-(dimethylamino)-1H-imidazol-5-yl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one
• PubChem CID: 171106340
• Molecular Formula: C34H33F2N7O4
• Molecular Weight: 641.68 g/mol
• Exact Mass: 641.26
• IUPAC Name: 4-[[2-(dimethylamino)-1H-imidazol-5-yl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(NCc5cnc(N(C)C)[nH]5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3C)c12
• InChI: InChI=1S/C34H33F2N7O4/c1-5-23-25(36)8-7-19-11-22(44)12-24(26(19)23)29-18(2)28-27(31(45)47-29)30(37-14-21-15-38-32(39-21)42(3)4)41-33(40-28)46-17-34-9-6-10-43(34)16-20(35)13-34/h1,7-8,11-12,15,20,44H,6,9-10,13-14,16-17H2,2-4H3,(H,38,39)(H,37,40,41)/t20-,34+/m1/s1
• InChIKey: PIRRZCYSVRZEKK-JJVXONKQSA-N
• XLogP: 4.89
• TPSA: 132.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.68
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-1H-imidazol-5-yl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one?

The IUPAC name of 4-[[2-(dimethylamino)-1H-imidazol-5-yl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one (CID 171106340) is 4-[[2-(dimethylamino)-1H-imidazol-5-yl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 4-[[2-(dimethylamino)-1H-imidazol-5-yl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one?

The canonical SMILES for 4-[[2-(dimethylamino)-1H-imidazol-5-yl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one is C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(NCc5cnc(N(C)C)[nH]5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3C)c12.

What is the InChIKey of 4-[[2-(dimethylamino)-1H-imidazol-5-yl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one?

The InChIKey is PIRRZCYSVRZEKK-JJVXONKQSA-N. The full InChI is InChI=1S/C34H33F2N7O4/c1-5-23-25(36)8-7-19-11-22(44)12-24(26(19)23)29-18(2)28-27(31(45)47-29)30(37-14-21-15-38-32(39-21)42(3)4)41-33(40-28)46-17-34-9-6-10-43(34)16-20(35)13-34/h1,7-8,11-12,15,20,44H,6,9-10,13-14,16-17H2,2-4H3,(H,38,39)(H,37,40,41)/t20-,34+/m1/s1.

What are the key properties of 4-[[2-(dimethylamino)-1H-imidazol-5-yl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one?

4-[[2-(dimethylamino)-1H-imidazol-5-yl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one has a molecular weight of 641.68 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(dimethylamino)-1H-imidazol-5-yl]methylamino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171106340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).