(2S,4R)-1-[(2R)-2-[3-[7-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C61H65ClFN11O7S — CID 156885280

About (2S,4R)-1-[(2R)-2-[3-[7-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[7-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 156885280) has the molecular formula C61H65ClFN11O7S and a molecular weight of 1150.78 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[7-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[3-[7-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 156885280
• Molecular Formula: C61H65ClFN11O7S
• Molecular Weight: 1150.78 g/mol
• Exact Mass: 1149.45
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[7-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN3CCC4(CC3)CN(c3cc([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)C)on3)C4)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C61H65ClFN11O7S/c1-6-51(77)73-22-21-71(30-41(73)15-18-64)57-46-28-47(62)53(45-26-42(75)25-40-9-7-8-10-44(40)45)54(63)55(46)67-60(68-57)80-24-23-70-19-16-61(17-20-70)32-72(33-61)50-29-49(81-69-50)52(35(2)3)59(79)74-31-43(76)27-48(74)58(78)66-36(4)38-11-13-39(14-12-38)56-37(5)65-34-82-56/h6-14,25-26,28-29,34-36,41,43,48,52,75-76H,1,15-17,19-24,27,30-33H2,2-5H3,(H,66,78)/t36-,41-,43+,48-,52+/m0/s1
• InChIKey: PJPCGDXOBLHMGD-PUGFCBKSSA-N
• XLogP: 9.04
• TPSA: 217.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.78
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[7-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[7-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 156885280) is (2S,4R)-1-[(2R)-2-[3-[7-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[7-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[7-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is C=CC(=O)N1CCN(c2nc(OCCN3CCC4(CC3)CN(c3cc([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)C)on3)C4)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CC#N.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[7-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is PJPCGDXOBLHMGD-PUGFCBKSSA-N. The full InChI is InChI=1S/C61H65ClFN11O7S/c1-6-51(77)73-22-21-71(30-41(73)15-18-64)57-46-28-47(62)53(45-26-42(75)25-40-9-7-8-10-44(40)45)54(63)55(46)67-60(68-57)80-24-23-70-19-16-61(17-20-70)32-72(33-61)50-29-49(81-69-50)52(35(2)3)59(79)74-31-43(76)27-48(74)58(78)66-36(4)38-11-13-39(14-12-38)56-37(5)65-34-82-56/h6-14,25-26,28-29,34-36,41,43,48,52,75-76H,1,15-17,19-24,27,30-33H2,2-5H3,(H,66,78)/t36-,41-,43+,48-,52+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[7-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[3-[7-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1150.78 g/mol, XLogP of 9.04, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[7-[2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156885280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).