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

C66H72FN13O8S — CID 176976690

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-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]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-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176976690) has the molecular formula C66H72FN13O8S and a molecular weight of 1226.45 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-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]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-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176976690
• Molecular Formula: C66H72FN13O8S
• Molecular Weight: 1226.45 g/mol
• Exact Mass: 1225.53
• 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-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]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(OC2CCNCC2)c1
• InChI: InChI=1S/C66H72FN13O8S/c1-33(2)59(65(84)79-29-42(81)22-53(79)63(82)70-25-39-9-8-38(61-35(4)71-32-89-61)20-54(39)87-43-11-15-68-16-12-43)80-30-49-45-10-5-36(19-51(45)73-64(83)58(49)77-80)31-86-60-56(55-34(3)50(67)24-52-48(55)27-72-76-52)46(37-6-7-37)23-47-57(60)74-66(88-44-13-17-85-18-14-44)75-62(47)78-28-40-21-41(78)26-69-40/h5,8-10,19-20,23-24,27,30,32-33,37,40-44,53,59,68-69,81H,6-7,11-18,21-22,25-26,28-29,31H2,1-4H3,(H,70,82)(H,72,76)(H,73,83)/t40-,41-,42+,53-,59-/m0/s1
• InChIKey: DTFAIDBXUHVJCU-GLRMTXNHSA-N
• XLogP: 8.41
• TPSA: 251.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1226.45
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	6
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-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]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-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide (CID 176976690) 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-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]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-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]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-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]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(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-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is DTFAIDBXUHVJCU-GLRMTXNHSA-N. The full InChI is InChI=1S/C66H72FN13O8S/c1-33(2)59(65(84)79-29-42(81)22-53(79)63(82)70-25-39-9-8-38(61-35(4)71-32-89-61)20-54(39)87-43-11-15-68-16-12-43)80-30-49-45-10-5-36(19-51(45)73-64(83)58(49)77-80)31-86-60-56(55-34(3)50(67)24-52-48(55)27-72-76-52)46(37-6-7-37)23-47-57(60)74-66(88-44-13-17-85-18-14-44)75-62(47)78-28-40-21-41(78)26-69-40/h5,8-10,19-20,23-24,27,30,32-33,37,40-44,53,59,68-69,81H,6-7,11-18,21-22,25-26,28-29,31H2,1-4H3,(H,70,82)(H,72,76)(H,73,83)/t40-,41-,42+,53-,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]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]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-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1226.45 g/mol, XLogP of 8.41, 17 rotatable bonds, 6 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-[[4-(4-methyl-1,3-thiazol-5-yl)-2-piperidin-4-yloxyphenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176976690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).