(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-[[5-(2-ethylpyrazol-3-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C65H71FN14O7 — CID 176976105

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-[[5-(2-ethylpyrazol-3-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]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-[[5-(2-ethylpyrazol-3-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 176976105) has the molecular formula C65H71FN14O7 and a molecular weight of 1179.37 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-[[5-(2-ethylpyrazol-3-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]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-[[5-(2-ethylpyrazol-3-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 176976105
• Molecular Formula: C65H71FN14O7
• Molecular Weight: 1179.37 g/mol
• Exact Mass: 1178.56
• 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-[[5-(2-ethylpyrazol-3-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]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)c2c1CCNC2
• InChI: InChI=1S/C65H71FN14O7/c1-5-79-53(13-17-71-79)44-11-9-37(47-27-67-16-12-42(44)47)25-69-62(82)54-22-40(81)30-78(54)64(84)59(33(2)3)80-31-49-43-10-6-35(20-51(43)72-63(83)58(49)76-80)32-86-60-56(55-34(4)50(66)24-52-48(55)28-70-75-52)45(36-7-8-36)23-46-57(60)73-65(87-41-14-18-85-19-15-41)74-61(46)77-29-38-21-39(77)26-68-38/h6,9-11,13,17,20,23-24,28,31,33,36,38-41,54,59,67-68,81H,5,7-8,12,14-16,18-19,21-22,25-27,29-30,32H2,1-4H3,(H,69,82)(H,70,75)(H,72,83)/t38-,39-,40+,54-,59-/m0/s1
• InChIKey: QIWRSPBUFONDCK-DHRXQNFFSA-N
• XLogP: 7.38
• TPSA: 247.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1179.37
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-[[5-(2-ethylpyrazol-3-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]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-[[5-(2-ethylpyrazol-3-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 176976105) 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-[[5-(2-ethylpyrazol-3-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]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-[[5-(2-ethylpyrazol-3-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]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-[[5-(2-ethylpyrazol-3-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]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)c2c1CCNC2.

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-[[5-(2-ethylpyrazol-3-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is QIWRSPBUFONDCK-DHRXQNFFSA-N. The full InChI is InChI=1S/C65H71FN14O7/c1-5-79-53(13-17-71-79)44-11-9-37(47-27-67-16-12-42(44)47)25-69-62(82)54-22-40(81)30-78(54)64(84)59(33(2)3)80-31-49-43-10-6-35(20-51(43)72-63(83)58(49)76-80)32-86-60-56(55-34(4)50(66)24-52-48(55)28-70-75-52)45(36-7-8-36)23-46-57(60)73-65(87-41-14-18-85-19-15-41)74-61(46)77-29-38-21-39(77)26-68-38/h6,9-11,13,17,20,23-24,28,31,33,36,38-41,54,59,67-68,81H,5,7-8,12,14-16,18-19,21-22,25-27,29-30,32H2,1-4H3,(H,69,82)(H,70,75)(H,72,83)/t38-,39-,40+,54-,59-/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-[[5-(2-ethylpyrazol-3-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]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-[[5-(2-ethylpyrazol-3-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1179.37 g/mol, XLogP of 7.38, 16 rotatable bonds, 6 hydrogen bond donors, and 17 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-[[5-(2-ethylpyrazol-3-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 176976105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).