2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide

C62H71F2N11O5S — CID 169000313

About 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide

2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide (PubChem CID 169000313) has the molecular formula C62H71F2N11O5S and a molecular weight of 1120.38 g/mol. Its IUPAC name is 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide.

Molecular Properties

• Compound Name: 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
• PubChem CID: 169000313
• Molecular Formula: C62H71F2N11O5S
• Molecular Weight: 1120.38 g/mol
• Exact Mass: 1119.53
• IUPAC Name: 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(CC6CN(c7cc(C(C(=O)N8CCCC8C)C(C)C)on7)C6)CC5)nc4c3F)c12.Cc1ncsc1-c1ccc(C(C)NC=O)cc1
• InChI: InChI=1S/C49H57F2N9O4.C13H14N2OS/c1-5-36-39(50)11-8-32-20-35(61)21-37(43(32)36)45-44(51)46-38(23-52-45)47(59-26-33-9-10-34(27-59)53-33)55-49(54-46)63-18-17-57-15-12-30(13-16-57)19-31-24-58(25-31)41-22-40(64-56-41)42(28(2)3)48(62)60-14-6-7-29(60)4;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13/h1,8,11,20-23,28-31,33-34,42,53,61H,6-7,9-10,12-19,24-27H2,2-4H3;3-9H,1-2H3,(H,14,16)
• InChIKey: NLXBADVXMFHGJP-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 178.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.38
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?

The IUPAC name of 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide (CID 169000313) is 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide.

What is the SMILES notation for 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?

The canonical SMILES for 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(CC6CN(c7cc(C(C(=O)N8CCCC8C)C(C)C)on7)C6)CC5)nc4c3F)c12.Cc1ncsc1-c1ccc(C(C)NC=O)cc1.

What is the InChIKey of 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?

The InChIKey is NLXBADVXMFHGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57F2N9O4.C13H14N2OS/c1-5-36-39(50)11-8-32-20-35(61)21-37(43(32)36)45-44(51)46-38(23-52-45)47(59-26-33-9-10-34(27-59)53-33)55-49(54-46)63-18-17-57-15-12-30(13-16-57)19-31-24-58(25-31)41-22-40(64-56-41)42(28(2)3)48(62)60-14-6-7-29(60)4;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13/h1,8,11,20-23,28-31,33-34,42,53,61H,6-7,9-10,12-19,24-27H2,2-4H3;3-9H,1-2H3,(H,14,16).

What are the key properties of 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?

2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide has a molecular weight of 1120.38 g/mol, XLogP of 10.03, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide is sourced from PubChem (CID 169000313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).