8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)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)-N-(1H-pyrazol-4-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine

C62H54F4N14O2 — CID 167120299

About 8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)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)-N-(1H-pyrazol-4-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine

8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)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)-N-(1H-pyrazol-4-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 167120299) has the molecular formula C62H54F4N14O2 and a molecular weight of 1103.20 g/mol. Its IUPAC name is 8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)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)-N-(1H-pyrazol-4-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)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)-N-(1H-pyrazol-4-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 167120299
• Molecular Formula: C62H54F4N14O2
• Molecular Weight: 1103.20 g/mol
• Exact Mass: 1102.45
• IUPAC Name: 8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)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)-N-(1H-pyrazol-4-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine
• SMILES: Fc1c(-c2cccc3cccc(F)c23)ncc2c(NCc3cn[nH]c3)nc(OCC34CCCN3C(c3ccc(F)c5c(-c6ncc7c(NCc8c[nH]c9ncccc89)nc(OCC89CCCN8CCC9)nc7c6F)cccc35)CC4)nc12
• InChI: InChI=1S/C62H54F4N14O2/c63-45-14-2-9-36-8-1-11-41(48(36)45)52-50(65)54-43(31-68-52)57(70-26-35-27-73-74-28-35)77-60(76-54)82-34-62-20-7-25-80(62)47(17-21-62)39-15-16-46(64)49-40(39)10-3-12-42(49)53-51(66)55-44(32-69-53)58(72-30-37-29-71-56-38(37)13-4-22-67-56)78-59(75-55)81-33-61-18-5-23-79(61)24-6-19-61/h1-4,8-16,22,27-29,31-32,47H,5-7,17-21,23-26,30,33-34H2,(H,67,71)(H,73,74)(H,70,76,77)(H,72,75,78)
• InChIKey: ZNTCHDRHZQJYBV-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 183.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.20
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)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)-N-(1H-pyrazol-4-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of 8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)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)-N-(1H-pyrazol-4-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine (CID 167120299) is 8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)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)-N-(1H-pyrazol-4-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for 8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)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)-N-(1H-pyrazol-4-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for 8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)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)-N-(1H-pyrazol-4-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine is Fc1c(-c2cccc3cccc(F)c23)ncc2c(NCc3cn[nH]c3)nc(OCC34CCCN3C(c3ccc(F)c5c(-c6ncc7c(NCc8c[nH]c9ncccc89)nc(OCC89CCCN8CCC9)nc7c6F)cccc35)CC4)nc12.

What is the InChIKey of 8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)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)-N-(1H-pyrazol-4-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is ZNTCHDRHZQJYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54F4N14O2/c63-45-14-2-9-36-8-1-11-41(48(36)45)52-50(65)54-43(31-68-52)57(70-26-35-27-73-74-28-35)77-60(76-54)82-34-62-20-7-25-80(62)47(17-21-62)39-15-16-46(64)49-40(39)10-3-12-42(49)53-51(66)55-44(32-69-53)58(72-30-37-29-71-56-38(37)13-4-22-67-56)78-59(75-55)81-33-61-18-5-23-79(61)24-6-19-61/h1-4,8-16,22,27-29,31-32,47H,5-7,17-21,23-26,30,33-34H2,(H,67,71)(H,73,74)(H,70,76,77)(H,72,75,78).

What are the key properties of 8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)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)-N-(1H-pyrazol-4-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine?

8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)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)-N-(1H-pyrazol-4-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 1103.20 g/mol, XLogP of 12.14, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)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)-N-(1H-pyrazol-4-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167120299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).