(2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,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-[[4-(2-ethylpyrazol-3-yl)-2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C68H77FN14O8 — CID 176976970

About (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,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-[[4-(2-ethylpyrazol-3-yl)-2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,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-[[4-(2-ethylpyrazol-3-yl)-2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 176976970) has the molecular formula C68H77FN14O8 and a molecular weight of 1237.45 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,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-[[4-(2-ethylpyrazol-3-yl)-2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,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-[[4-(2-ethylpyrazol-3-yl)-2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 176976970
• Molecular Formula: C68H77FN14O8
• Molecular Weight: 1237.45 g/mol
• Exact Mass: 1236.60
• IUPAC Name: (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,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-[[4-(2-ethylpyrazol-3-yl)-2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCn1nccc1-c1ccc(CNC(=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]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)ccc23)c(OC2CCN(C)CC2)c1
• InChI: InChI=1S/C68H77FN14O8/c1-6-82-55(13-18-73-82)40-10-11-41(57(24-40)90-45-14-19-79(5)20-15-45)29-71-65(85)56-26-44(84)33-81(56)67(87)62(36(2)3)83-34-51-47-12-7-38(23-53(47)74-66(86)61(51)78-83)35-89-63-59(58-37(4)52(69)28-54-50(58)31-72-77-54)48(39-8-9-39)27-49-60(63)75-68(91-46-16-21-88-22-17-46)76-64(49)80-32-42-25-43(80)30-70-42/h7,10-13,18,23-24,27-28,31,34,36,39,42-46,56,62,70,84H,6,8-9,14-17,19-22,25-26,29-30,32-33,35H2,1-5H3,(H,71,85)(H,72,77)(H,74,86)/t42-,43-,44+,56-,62-/m0/s1
• InChIKey: RBSNJJWYIRECCJ-OJCZQSJPSA-N
• XLogP: 8.21
• TPSA: 248.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.45
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,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-[[4-(2-ethylpyrazol-3-yl)-2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,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-[[4-(2-ethylpyrazol-3-yl)-2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 176976970) is (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,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-[[4-(2-ethylpyrazol-3-yl)-2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,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-[[4-(2-ethylpyrazol-3-yl)-2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,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-[[4-(2-ethylpyrazol-3-yl)-2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is CCn1nccc1-c1ccc(CNC(=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]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)ccc23)c(OC2CCN(C)CC2)c1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,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-[[4-(2-ethylpyrazol-3-yl)-2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is RBSNJJWYIRECCJ-OJCZQSJPSA-N. The full InChI is InChI=1S/C68H77FN14O8/c1-6-82-55(13-18-73-82)40-10-11-41(57(24-40)90-45-14-19-79(5)20-15-45)29-71-65(85)56-26-44(84)33-81(56)67(87)62(36(2)3)83-34-51-47-12-7-38(23-53(47)74-66(86)61(51)78-83)35-89-63-59(58-37(4)52(69)28-54-50(58)31-72-77-54)48(39-8-9-39)27-49-60(63)75-68(91-46-16-21-88-22-17-46)76-64(49)80-32-42-25-43(80)30-70-42/h7,10-13,18,23-24,27-28,31,34,36,39,42-46,56,62,70,84H,6,8-9,14-17,19-22,25-26,29-30,32-33,35H2,1-5H3,(H,71,85)(H,72,77)(H,74,86)/t42-,43-,44+,56-,62-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,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-[[4-(2-ethylpyrazol-3-yl)-2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,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-[[4-(2-ethylpyrazol-3-yl)-2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1237.45 g/mol, XLogP of 8.21, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,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-[[4-(2-ethylpyrazol-3-yl)-2-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 176976970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).