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

C63H67N13O7 — CID 176976936

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

(2S,4R)-1-[2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 176976936) has the molecular formula C63H67N13O7 and a molecular weight of 1118.31 g/mol. Its IUPAC name is (2S,4R)-1-[2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 176976936
• Molecular Formula: C63H67N13O7
• Molecular Weight: 1118.31 g/mol
• Exact Mass: 1117.53
• IUPAC Name: (2S,4R)-1-[2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)n2cc3c(cnc4cc(COc5c(-c6c(C)ccc7[nH]ncc67)c(C6CC6)cc6c(N7C[C@@H]8C=C7CN8)nc(OC7CCOCC7)nc56)ccc43)n2)cc1
• InChI: InChI=1S/C63H67N13O7/c1-5-75-53(16-19-67-75)39-12-10-38(11-13-39)52(32-77)68-61(79)54-24-42(78)30-74(54)62(80)58(34(2)3)76-31-48-44-14-7-36(22-50(44)65-28-51(48)72-76)33-82-59-56(55-35(4)6-15-49-47(55)27-66-71-49)45(37-8-9-37)25-46-57(59)69-63(83-43-17-20-81-21-18-43)70-60(46)73-29-40-23-41(73)26-64-40/h6-7,10-16,19,22-23,25,27-28,31,34,37,40,42-43,52,54,58,64,77-78H,5,8-9,17-18,20-21,24,26,29-30,32-33H2,1-4H3,(H,66,71)(H,68,79)/t40-,42+,52-,54-,58?/m0/s1
• InChIKey: SUIVSFMZIHWGDT-BFMXQLBGSA-N
• XLogP: 7.96
• TPSA: 235.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.31
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 176976936) is (2S,4R)-1-[2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is CCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)n2cc3c(cnc4cc(COc5c(-c6c(C)ccc7[nH]ncc67)c(C6CC6)cc6c(N7C[C@@H]8C=C7CN8)nc(OC7CCOCC7)nc56)ccc43)n2)cc1.

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

The InChIKey is SUIVSFMZIHWGDT-BFMXQLBGSA-N. The full InChI is InChI=1S/C63H67N13O7/c1-5-75-53(16-19-67-75)39-12-10-38(11-13-39)52(32-77)68-61(79)54-24-42(78)30-74(54)62(80)58(34(2)3)76-31-48-44-14-7-36(22-50(44)65-28-51(48)72-76)33-82-59-56(55-35(4)6-15-49-47(55)27-66-71-49)45(37-8-9-37)25-46-57(59)69-63(83-43-17-20-81-21-18-43)70-60(46)73-29-40-23-41(73)26-64-40/h6-7,10-16,19,22-23,25,27-28,31,34,37,40,42-43,52,54,58,64,77-78H,5,8-9,17-18,20-21,24,26,29-30,32-33H2,1-4H3,(H,66,71)(H,68,79)/t40-,42+,52-,54-,58?/m0/s1.

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

(2S,4R)-1-[2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1118.31 g/mol, XLogP of 7.96, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[7-[[6-cyclopropyl-4-[(4S)-2,5-diazabicyclo[2.2.1]hept-1(7)-en-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 176976936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).