bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one)

C122H140Cl4F4N32O6 — CID 162111531

About bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one)

bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one) (PubChem CID 162111531) has the molecular formula C122H140Cl4F4N32O6 and a molecular weight of 2368.48 g/mol. Its IUPAC name is bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one).

Molecular Properties

• Compound Name: bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one)
• PubChem CID: 162111531
• Molecular Formula: C122H140Cl4F4N32O6
• Molecular Weight: 2368.48 g/mol
• Exact Mass: 2365.03
• IUPAC Name: bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one)
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5n[nH]c(C)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5n[nH]c(C)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5onc(N)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5onc(N)c45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/2C31H36ClFN8O.2C30H34ClFN8O2/c2*1-8-24(42)40-12-18(4)41(13-17(40)3)30-21-11-22(32)27(25-16(2)9-10-23-26(25)19(5)36-37-23)28(33)29(21)34-31(35-30)39-14-20(15-39)38(6)7;2*1-7-22(41)39-11-17(4)40(12-16(39)3)29-19-10-20(31)24(23-15(2)8-9-21-25(23)28(33)36-42-21)26(32)27(19)34-30(35-29)38-13-18(14-38)37(5)6/h2*8-11,17-18,20H,1,12-15H2,2-7H3,(H,36,37);2*7-10,16-18H,1,11-14H2,2-6H3,(H2,33,36)/t2*17-,18+;2*16-,17+/m1111/s1
• InChIKey: ZGFDZQYNLKBVEM-UZARGRQTSA-N
• XLogP: 18.85
• TPSA: 384.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2368.48
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one)?

The IUPAC name of bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one) (CID 162111531) is bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one).

What is the SMILES notation for bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one)?

The canonical SMILES for bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one) is C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5n[nH]c(C)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5n[nH]c(C)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5onc(N)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(C)ccc5onc(N)c45)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one)?

The InChIKey is ZGFDZQYNLKBVEM-UZARGRQTSA-N. The full InChI is InChI=1S/2C31H36ClFN8O.2C30H34ClFN8O2/c2*1-8-24(42)40-12-18(4)41(13-17(40)3)30-21-11-22(32)27(25-16(2)9-10-23-26(25)19(5)36-37-23)28(33)29(21)34-31(35-30)39-14-20(15-39)38(6)7;2*1-7-22(41)39-11-17(4)40(12-16(39)3)29-19-10-20(31)24(23-15(2)8-9-21-25(23)28(33)36-42-21)26(32)27(19)34-30(35-29)38-13-18(14-38)37(5)6/h2*8-11,17-18,20H,1,12-15H2,2-7H3,(H,36,37);2*7-10,16-18H,1,11-14H2,2-6H3,(H2,33,36)/t2*17-,18+;2*16-,17+/m1111/s1.

What are the key properties of bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one)?

bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one) has a molecular weight of 2368.48 g/mol, XLogP of 18.85, 20 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one);bis(1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one) is sourced from PubChem (CID 162111531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).