(2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-9-methyl-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

C64H71N13O8 — CID 176976802

About (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-9-methyl-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-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-9-methyl-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 176976802) has the molecular formula C64H71N13O8 and a molecular weight of 1150.35 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-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-9-methyl-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-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-9-methyl-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: 176976802
• Molecular Formula: C64H71N13O8
• Molecular Weight: 1150.35 g/mol
• Exact Mass: 1149.55
• IUPAC Name: (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-9-methyl-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(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)cc(C)c23)cc1
• InChI: InChI=1S/C64H71N13O8/c1-6-76-51(15-18-67-76)39-12-10-38(11-13-39)50(31-78)69-61(80)52-24-42(79)29-75(52)63(82)58(33(2)3)77-30-47-53-35(5)21-36(22-49(53)68-62(81)57(47)73-77)32-84-59-55(54-34(4)7-14-48-46(54)27-66-72-48)44(37-8-9-37)25-45-56(59)70-64(85-43-16-19-83-20-17-43)71-60(45)74-28-40-23-41(74)26-65-40/h7,10-15,18,21-22,25,27,30,33,37,40-43,50,52,58,65,78-79H,6,8-9,16-17,19-20,23-24,26,28-29,31-32H2,1-5H3,(H,66,72)(H,68,81)(H,69,80)/t40-,41-,42+,50-,52-,58-/m0/s1
• InChIKey: IDYATCIVDKDJAA-NKVLPFNFSA-N
• XLogP: 7.44
• TPSA: 255.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1150.35
LogP ≤ 5	7.44
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-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-9-methyl-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-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-9-methyl-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 176976802) is (2S,4R)-1-[(2S)-2-[7-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-9-methyl-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-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-9-methyl-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-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-9-methyl-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(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7)nc(OC6CCOCC6)nc45)cc(C)c23)cc1.

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-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-9-methyl-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 IDYATCIVDKDJAA-NKVLPFNFSA-N. The full InChI is InChI=1S/C64H71N13O8/c1-6-76-51(15-18-67-76)39-12-10-38(11-13-39)50(31-78)69-61(80)52-24-42(79)29-75(52)63(82)58(33(2)3)77-30-47-53-35(5)21-36(22-49(53)68-62(81)57(47)73-77)32-84-59-55(54-34(4)7-14-48-46(54)27-66-72-48)44(37-8-9-37)25-45-56(59)70-64(85-43-16-19-83-20-17-43)71-60(45)74-28-40-23-41(74)26-65-40/h7,10-15,18,21-22,25,27,30,33,37,40-43,50,52,58,65,78-79H,6,8-9,16-17,19-20,23-24,26,28-29,31-32H2,1-5H3,(H,66,72)(H,68,81)(H,69,80)/t40-,41-,42+,50-,52-,58-/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-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-9-methyl-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-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-9-methyl-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 1150.35 g/mol, XLogP of 7.44, 17 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-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-9-methyl-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 176976802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).