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

C62H66FN13O8S — CID 176976853

About (2S,4R)-1-[(2S)-2-[7-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-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-[(2S)-2-[7-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-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 176976853) has the molecular formula C62H66FN13O8S and a molecular weight of 1172.36 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-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-[(2S)-2-[7-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-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: 176976853
• Molecular Formula: C62H66FN13O8S
• Molecular Weight: 1172.36 g/mol
• Exact Mass: 1171.49
• IUPAC Name: (2S,4R)-1-[(2S)-2-[7-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-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@H](C(C)C)n2cc3c(n2)c(=O)[nH]c2cc(COc4c(-c5ccc(F)c6sc(N)nc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)ccc23)cc1
• InChI: InChI=1S/C62H66FN13O8S/c1-4-75-48(15-18-66-75)35-10-8-34(9-11-35)47(29-77)68-58(79)49-23-38(78)27-74(49)60(81)54(31(2)3)76-28-44-40-12-5-32(21-46(40)67-59(80)53(44)72-76)30-83-55-50(41-13-14-45(63)56-52(41)69-61(64)85-56)42(33-6-7-33)24-43-51(55)70-62(84-39-16-19-82-20-17-39)71-57(43)73-26-36-22-37(73)25-65-36/h5,8-15,18,21,24,28,31,33,36-39,47,49,54,65,77-78H,4,6-7,16-17,19-20,22-23,25-27,29-30H2,1-3H3,(H2,64,69)(H,67,80)(H,68,79)/t36-,37-,38+,47-,49-,54-/m0/s1
• InChIKey: DRGXHCVMWBIGRR-LTVNBNJZSA-N
• XLogP: 7.28
• TPSA: 266.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1172.36
LogP ≤ 5	7.28
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-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-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-[(2S)-2-[7-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-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 176976853) is (2S,4R)-1-[(2S)-2-[7-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-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-[(2S)-2-[7-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-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-[(2S)-2-[7-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-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@H](C(C)C)n2cc3c(n2)c(=O)[nH]c2cc(COc4c(-c5ccc(F)c6sc(N)nc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)ccc23)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[7-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-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 DRGXHCVMWBIGRR-LTVNBNJZSA-N. The full InChI is InChI=1S/C62H66FN13O8S/c1-4-75-48(15-18-66-75)35-10-8-34(9-11-35)47(29-77)68-58(79)49-23-38(78)27-74(49)60(81)54(31(2)3)76-28-44-40-12-5-32(21-46(40)67-59(80)53(44)72-76)30-83-55-50(41-13-14-45(63)56-52(41)69-61(64)85-56)42(33-6-7-33)24-43-51(55)70-62(84-39-16-19-82-20-17-39)71-57(43)73-26-36-22-37(73)25-65-36/h5,8-15,18,21,24,28,31,33,36-39,47,49,54,65,77-78H,4,6-7,16-17,19-20,22-23,25-27,29-30H2,1-3H3,(H2,64,69)(H,67,80)(H,68,79)/t36-,37-,38+,47-,49-,54-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[7-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-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-[(2S)-2-[7-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-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 1172.36 g/mol, XLogP of 7.28, 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-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-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 176976853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).