(2S)-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]pyrazolo[3,4-c]quinolin-3-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C62H67N13O5 — CID 176976528

About (2S)-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]pyrazolo[3,4-c]quinolin-3-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-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]pyrazolo[3,4-c]quinolin-3-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176976528) has the molecular formula C62H67N13O5 and a molecular weight of 1074.30 g/mol. Its IUPAC name is (2S)-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]pyrazolo[3,4-c]quinolin-3-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-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]pyrazolo[3,4-c]quinolin-3-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176976528
• Molecular Formula: C62H67N13O5
• Molecular Weight: 1074.30 g/mol
• Exact Mass: 1073.54
• IUPAC Name: (2S)-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]pyrazolo[3,4-c]quinolin-3-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCn1nccc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)n2ncc3c4ccc(COc5c(-c6c(C)ccc7[nH]ncc67)c(C6CC6)cc6c(N7C[C@@H]8C[C@H]7CN8)nc(OC7CCOCC7)nc56)cc4ncc32)cc1
• InChI: InChI=1S/C62H67N13O5/c1-5-74-51(18-21-67-74)40-12-9-37(10-13-40)28-65-60(76)52-7-6-22-72(52)61(77)57(35(2)3)75-53-32-64-50-25-38(11-16-44(50)47(53)31-68-75)34-79-58-55(54-36(4)8-17-49-48(54)30-66-71-49)45(39-14-15-39)27-46-56(58)69-62(80-43-19-23-78-24-20-43)70-59(46)73-33-41-26-42(73)29-63-41/h8-13,16-18,21,25,27,30-32,35,39,41-43,52,57,63H,5-7,14-15,19-20,22-24,26,28-29,33-34H2,1-4H3,(H,65,76)(H,66,71)/t41-,42-,52-,57-/m0/s1
• InChIKey: ASXMNALHCUHRRC-QSFZRTPSSA-N
• XLogP: 9.33
• TPSA: 195.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.30
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-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]pyrazolo[3,4-c]quinolin-3-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-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]pyrazolo[3,4-c]quinolin-3-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176976528) is (2S)-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]pyrazolo[3,4-c]quinolin-3-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-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]pyrazolo[3,4-c]quinolin-3-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-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]pyrazolo[3,4-c]quinolin-3-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCn1nccc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)n2ncc3c4ccc(COc5c(-c6c(C)ccc7[nH]ncc67)c(C6CC6)cc6c(N7C[C@@H]8C[C@H]7CN8)nc(OC7CCOCC7)nc56)cc4ncc32)cc1.

What is the InChIKey of (2S)-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]pyrazolo[3,4-c]quinolin-3-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ASXMNALHCUHRRC-QSFZRTPSSA-N. The full InChI is InChI=1S/C62H67N13O5/c1-5-74-51(18-21-67-74)40-12-9-37(10-13-40)28-65-60(76)52-7-6-22-72(52)61(77)57(35(2)3)75-53-32-64-50-25-38(11-16-44(50)47(53)31-68-75)34-79-58-55(54-36(4)8-17-49-48(54)30-66-71-49)45(39-14-15-39)27-46-56(58)69-62(80-43-19-23-78-24-20-43)70-59(46)73-33-41-26-42(73)29-63-41/h8-13,16-18,21,25,27,30-32,35,39,41-43,52,57,63H,5-7,14-15,19-20,22-24,26,28-29,33-34H2,1-4H3,(H,65,76)(H,66,71)/t41-,42-,52-,57-/m0/s1.

What are the key properties of (2S)-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]pyrazolo[3,4-c]quinolin-3-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-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]pyrazolo[3,4-c]quinolin-3-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1074.30 g/mol, XLogP of 9.33, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]pyrazolo[3,4-c]quinolin-3-yl]-3-methylbutanoyl]-N-[[4-(2-ethylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176976528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).