(2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[8-(2-ethylpyrazol-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

C64H68FN15O8 — CID 176976189

About (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[8-(2-ethylpyrazol-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[8-(2-ethylpyrazol-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 176976189) has the molecular formula C64H68FN15O8 and a molecular weight of 1194.34 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[8-(2-ethylpyrazol-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[8-(2-ethylpyrazol-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 176976189
• Molecular Formula: C64H68FN15O8
• Molecular Weight: 1194.34 g/mol
• Exact Mass: 1193.54
• IUPAC Name: (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[8-(2-ethylpyrazol-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc3c(n2)c(=O)[nH]c2cc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7CC6CN7)nc(OC6CCOCC6)nc45)ccc23)n2ccnc12
• InChI: InChI=1S/C64H68FN15O8/c1-5-79-50(12-15-69-79)41-10-11-51(76-17-16-66-59(41)76)49(30-81)71-61(83)52-22-38(82)28-78(52)63(85)57(32(2)3)80-29-45-40-9-6-34(20-47(40)70-62(84)56(45)75-80)31-87-58-54(53-33(4)46(65)24-48-44(53)26-68-74-48)42(35-7-8-35)23-43-55(58)72-64(88-39-13-18-86-19-14-39)73-60(43)77-27-36-21-37(77)25-67-36/h6,9-12,15-17,20,23-24,26,29,32,35-39,49,52,57,67,81-82H,5,7-8,13-14,18-19,21-22,25,27-28,30-31H2,1-4H3,(H,68,74)(H,70,84)(H,71,83)/t36-,37?,38+,49-,52-,57-/m0/s1
• InChIKey: RTUHRRWNFZHKDP-GCKQKXTDSA-N
• XLogP: 6.92
• TPSA: 273.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1194.34
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[8-(2-ethylpyrazol-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[8-(2-ethylpyrazol-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 176976189) is (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[8-(2-ethylpyrazol-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[8-(2-ethylpyrazol-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[8-(2-ethylpyrazol-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is CCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc3c(n2)c(=O)[nH]c2cc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7CC6CN7)nc(OC6CCOCC6)nc45)ccc23)n2ccnc12.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[8-(2-ethylpyrazol-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is RTUHRRWNFZHKDP-GCKQKXTDSA-N. The full InChI is InChI=1S/C64H68FN15O8/c1-5-79-50(12-15-69-79)41-10-11-51(76-17-16-66-59(41)76)49(30-81)71-61(83)52-22-38(82)28-78(52)63(85)57(32(2)3)80-29-45-40-9-6-34(20-47(40)70-62(84)56(45)75-80)31-87-58-54(53-33(4)46(65)24-48-44(53)26-68-74-48)42(35-7-8-35)23-43-55(58)72-64(88-39-13-18-86-19-14-39)73-60(43)77-27-36-21-37(77)25-67-36/h6,9-12,15-17,20,23-24,26,29,32,35-39,49,52,57,67,81-82H,5,7-8,13-14,18-19,21-22,25,27-28,30-31H2,1-4H3,(H,68,74)(H,70,84)(H,71,83)/t36-,37?,38+,49-,52-,57-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[8-(2-ethylpyrazol-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[8-(2-ethylpyrazol-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1194.34 g/mol, XLogP of 6.92, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[8-(2-ethylpyrazol-3-yl)imidazo[1,2-a]pyridin-5-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 176976189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).