(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]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]ethyl]pyrrolidine-2-carboxamide

C67H74FN13O9S — CID 176976435

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]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]ethyl]pyrrolidine-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]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176976435) has the molecular formula C67H74FN13O9S and a molecular weight of 1256.48 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]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]ethyl]pyrrolidine-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]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176976435
• Molecular Formula: C67H74FN13O9S
• Molecular Weight: 1256.48 g/mol
• Exact Mass: 1255.54
• 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]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-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]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)ccc23)c(OC2CCNCC2)c1
• InChI: InChI=1S/C67H74FN13O9S/c1-33(2)60(66(86)80-28-41(83)22-54(80)64(84)74-53(30-82)45-10-8-38(62-35(4)71-32-91-62)20-55(45)89-42-11-15-69-16-12-42)81-29-49-44-9-5-36(19-51(44)73-65(85)59(49)78-81)31-88-61-57(56-34(3)50(68)24-52-48(56)26-72-77-52)46(37-6-7-37)23-47-58(61)75-67(90-43-13-17-87-18-14-43)76-63(47)79-27-39-21-40(79)25-70-39/h5,8-10,19-20,23-24,26,29,32-33,37,39-43,53-54,60,69-70,82-83H,6-7,11-18,21-22,25,27-28,30-31H2,1-4H3,(H,72,77)(H,73,85)(H,74,84)/t39-,40-,41+,53-,54-,60-/m0/s1
• InChIKey: RKOKUVZAAMVFFR-TYTSSLOMSA-N
• XLogP: 7.95
• TPSA: 272.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1256.48
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]ethyl]pyrrolidine-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]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]ethyl]pyrrolidine-2-carboxamide (CID 176976435) 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]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]ethyl]pyrrolidine-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]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]ethyl]pyrrolidine-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]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-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]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)ccc23)c(OC2CCNCC2)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]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is RKOKUVZAAMVFFR-TYTSSLOMSA-N. The full InChI is InChI=1S/C67H74FN13O9S/c1-33(2)60(66(86)80-28-41(83)22-54(80)64(84)74-53(30-82)45-10-8-38(62-35(4)71-32-91-62)20-55(45)89-42-11-15-69-16-12-42)81-29-49-44-9-5-36(19-51(44)73-65(85)59(49)78-81)31-88-61-57(56-34(3)50(68)24-52-48(56)26-72-77-52)46(37-6-7-37)23-47-58(61)75-67(90-43-13-17-87-18-14-43)76-63(47)79-27-39-21-40(79)25-70-39/h5,8-10,19-20,23-24,26,29,32-33,37,39-43,53-54,60,69-70,82-83H,6-7,11-18,21-22,25,27-28,30-31H2,1-4H3,(H,72,77)(H,73,85)(H,74,84)/t39-,40-,41+,53-,54-,60-/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]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]ethyl]pyrrolidine-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]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1256.48 g/mol, XLogP of 7.95, 18 rotatable bonds, 7 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-[(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]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176976435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).