(3R,5S)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(imidazo[1,2-a]pyrazin-3-ylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol

C62H57F4N13O3 — CID 167120449

About (3R,5S)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(imidazo[1,2-a]pyrazin-3-ylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol

(3R,5S)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(imidazo[1,2-a]pyrazin-3-ylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol (PubChem CID 167120449) has the molecular formula C62H57F4N13O3 and a molecular weight of 1108.22 g/mol. Its IUPAC name is (3R,5S)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(imidazo[1,2-a]pyrazin-3-ylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R,5S)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(imidazo[1,2-a]pyrazin-3-ylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol
• PubChem CID: 167120449
• Molecular Formula: C62H57F4N13O3
• Molecular Weight: 1108.22 g/mol
• Exact Mass: 1107.46
• IUPAC Name: (3R,5S)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(imidazo[1,2-a]pyrazin-3-ylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol
• SMILES: C[C@H]1C[C@@H](O)CN(c2nc(OCC34CCCN3C(c3ccc(F)c5c(-c6ncc7c(Nc8cnc9cnccn89)nc(OCC89CCCN8CCC9)nc7c6F)cccc35)CC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)C1
• InChI: InChI=1S/C62H57F4N13O3/c1-35-26-37(80)32-76(31-35)58-43-28-70-53(40-11-2-8-36-9-3-13-44(63)49(36)40)52(66)56(43)73-60(75-58)82-34-62-19-7-24-79(62)46(16-20-62)38-14-15-45(64)50-39(38)10-4-12-41(50)54-51(65)55-42(27-69-54)57(71-48-30-68-47-29-67-21-25-78(47)48)74-59(72-55)81-33-61-17-5-22-77(61)23-6-18-61/h2-4,8-15,21,25,27-30,35,37,46,80H,5-7,16-20,22-24,26,31-34H2,1H3,(H,71,72,74)/t35-,37+,46?,62?/m0/s1
• InChIKey: DMLDRZGENLWUJJ-LYYBBULKSA-N
• XLogP: 11.31
• TPSA: 167.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.22
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(imidazo[1,2-a]pyrazin-3-ylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol?

The IUPAC name of (3R,5S)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(imidazo[1,2-a]pyrazin-3-ylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol (CID 167120449) is (3R,5S)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(imidazo[1,2-a]pyrazin-3-ylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol.

What is the SMILES notation for (3R,5S)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(imidazo[1,2-a]pyrazin-3-ylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol?

The canonical SMILES for (3R,5S)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(imidazo[1,2-a]pyrazin-3-ylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol is C[C@H]1C[C@@H](O)CN(c2nc(OCC34CCCN3C(c3ccc(F)c5c(-c6ncc7c(Nc8cnc9cnccn89)nc(OCC89CCCN8CCC9)nc7c6F)cccc35)CC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)C1.

What is the InChIKey of (3R,5S)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(imidazo[1,2-a]pyrazin-3-ylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol?

The InChIKey is DMLDRZGENLWUJJ-LYYBBULKSA-N. The full InChI is InChI=1S/C62H57F4N13O3/c1-35-26-37(80)32-76(31-35)58-43-28-70-53(40-11-2-8-36-9-3-13-44(63)49(36)40)52(66)56(43)73-60(75-58)82-34-62-19-7-24-79(62)46(16-20-62)38-14-15-45(64)50-39(38)10-4-12-41(50)54-51(65)55-42(27-69-54)57(71-48-30-68-47-29-67-21-25-78(47)48)74-59(72-55)81-33-61-17-5-22-77(61)23-6-18-61/h2-4,8-15,21,25,27-30,35,37,46,80H,5-7,16-20,22-24,26,31-34H2,1H3,(H,71,72,74)/t35-,37+,46?,62?/m0/s1.

What are the key properties of (3R,5S)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(imidazo[1,2-a]pyrazin-3-ylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol?

(3R,5S)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(imidazo[1,2-a]pyrazin-3-ylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol has a molecular weight of 1108.22 g/mol, XLogP of 11.31, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(imidazo[1,2-a]pyrazin-3-ylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol is sourced from PubChem (CID 167120449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).