(2S,4R)-1-[(2S)-2-[[2-[[1-[(1R,2R)-2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxycyclopentyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C64H74ClFN10O7S — CID 167583045

About (2S,4R)-1-[(2S)-2-[[2-[[1-[(1R,2R)-2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxycyclopentyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[[1-[(1R,2R)-2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxycyclopentyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167583045) has the molecular formula C64H74ClFN10O7S and a molecular weight of 1181.88 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[[1-[(1R,2R)-2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxycyclopentyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[[1-[(1R,2R)-2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxycyclopentyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167583045
• Molecular Formula: C64H74ClFN10O7S
• Molecular Weight: 1181.88 g/mol
• Exact Mass: 1180.51
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[[1-[(1R,2R)-2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxycyclopentyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@@H]3CCC[C@H]3N3CCC(COCC(=O)N[C@H](C(=O)N4C[C@H](C)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C64H74ClFN10O7S/c1-8-54(79)75-27-26-74(33-44(75)20-23-67)60-48-31-49(65)55(47-30-45(77)29-43-12-9-10-13-46(43)47)56(66)57(48)71-63(72-60)83-52-15-11-14-50(52)73-24-21-40(22-25-73)34-82-35-53(78)70-59(64(5,6)7)62(81)76-32-37(2)28-51(76)61(80)69-38(3)41-16-18-42(19-17-41)58-39(4)68-36-84-58/h8-10,12-13,16-19,29-31,36-38,40,44,50-52,59,77H,1,11,14-15,20-22,24-28,32-35H2,2-7H3,(H,69,80)(H,70,78)/t37-,38+,44+,50-,51+,52-,59-/m1/s1
• InChIKey: SGDKEWUMQPVFSG-OYPLOOLHSA-N
• XLogP: 10.17
• TPSA: 206.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.88
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[(2S)-2-[[2-[[1-[(1R,2R)-2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxycyclopentyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[[1-[(1R,2R)-2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxycyclopentyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167583045) is (2S,4R)-1-[(2S)-2-[[2-[[1-[(1R,2R)-2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxycyclopentyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-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-[(2S)-2-[[2-[[1-[(1R,2R)-2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxycyclopentyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[[1-[(1R,2R)-2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxycyclopentyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is C=CC(=O)N1CCN(c2nc(O[C@@H]3CCC[C@H]3N3CCC(COCC(=O)N[C@H](C(=O)N4C[C@H](C)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CC#N.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[[1-[(1R,2R)-2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxycyclopentyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is SGDKEWUMQPVFSG-OYPLOOLHSA-N. The full InChI is InChI=1S/C64H74ClFN10O7S/c1-8-54(79)75-27-26-74(33-44(75)20-23-67)60-48-31-49(65)55(47-30-45(77)29-43-12-9-10-13-46(43)47)56(66)57(48)71-63(72-60)83-52-15-11-14-50(52)73-24-21-40(22-25-73)34-82-35-53(78)70-59(64(5,6)7)62(81)76-32-37(2)28-51(76)61(80)69-38(3)41-16-18-42(19-17-41)58-39(4)68-36-84-58/h8-10,12-13,16-19,29-31,36-38,40,44,50-52,59,77H,1,11,14-15,20-22,24-28,32-35H2,2-7H3,(H,69,80)(H,70,78)/t37-,38+,44+,50-,51+,52-,59-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[[1-[(1R,2R)-2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxycyclopentyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[[1-[(1R,2R)-2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxycyclopentyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1181.88 g/mol, XLogP of 10.17, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[[1-[(1R,2R)-2-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxycyclopentyl]piperidin-4-yl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167583045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).