(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-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C69H78FN13O8S — CID 176976595

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-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]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-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176976595) has the molecular formula C69H78FN13O8S and a molecular weight of 1268.53 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-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]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-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176976595
• Molecular Formula: C69H78FN13O8S
• Molecular Weight: 1268.53 g/mol
• Exact Mass: 1267.58
• 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-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-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(OCCC2CCN(C)CC2)c1
• InChI: InChI=1S/C69H78FN13O8S/c1-36(2)62(68(87)82-32-46(84)25-56(82)66(85)72-28-43-10-9-42(64-38(4)73-35-92-64)23-57(43)89-21-14-39-12-17-80(5)18-13-39)83-33-52-48-11-6-40(22-54(48)75-67(86)61(52)79-83)34-90-63-59(58-37(3)53(70)27-55-51(58)30-74-78-55)49(41-7-8-41)26-50-60(63)76-69(91-47-15-19-88-20-16-47)77-65(50)81-31-44-24-45(81)29-71-44/h6,9-11,22-23,26-27,30,33,35-36,39,41,44-47,56,62,71,84H,7-8,12-21,24-25,28-29,31-32,34H2,1-5H3,(H,72,85)(H,74,78)(H,75,86)/t44-,45-,46+,56-,62-/m0/s1
• InChIKey: IAESKQNAXQSVTF-CVQMKKNESA-N
• XLogP: 9.39
• TPSA: 243.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.53
LogP ≤ 5	9.39
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]-4-hydroxy-N-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]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-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176976595) 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-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]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-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]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-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-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(OCCC2CCN(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]-4-hydroxy-N-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is IAESKQNAXQSVTF-CVQMKKNESA-N. The full InChI is InChI=1S/C69H78FN13O8S/c1-36(2)62(68(87)82-32-46(84)25-56(82)66(85)72-28-43-10-9-42(64-38(4)73-35-92-64)23-57(43)89-21-14-39-12-17-80(5)18-13-39)83-33-52-48-11-6-40(22-54(48)75-67(86)61(52)79-83)34-90-63-59(58-37(3)53(70)27-55-51(58)30-74-78-55)49(41-7-8-41)26-50-60(63)76-69(91-47-15-19-88-20-16-47)77-65(50)81-31-44-24-45(81)29-71-44/h6,9-11,22-23,26-27,30,33,35-36,39,41,44-47,56,62,71,84H,7-8,12-21,24-25,28-29,31-32,34H2,1-5H3,(H,72,85)(H,74,78)(H,75,86)/t44-,45-,46+,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]-4-hydroxy-N-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]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-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1268.53 g/mol, XLogP of 9.39, 19 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]-4-hydroxy-N-[[2-[2-(1-methylpiperidin-4-yl)ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176976595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).