1-[4-[6-chloro-8-fluoro-7-[(1R,6S)-6-fluoro-2-hydroxycyclohexa-2,4-dien-1-yl]quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one

C50H45Cl2F3N12O4 — CID 145048959

IUPAC1-[4-[6-chloro-8-fluoro-7-[(1R,6S)-6-fluoro-2-hydroxycyclohexa-2,4-dien-1-yl]quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCc3ncc(C(=C)C(=O)N4CCN(c5ncnc6c(F)c([C@@H]7C(O)=CC=C[C@@H]7F)c(Cl)cc56)CC4)n3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C50H45Cl2F3N12O4/c1-5-38(69)64-12-14-66(15-13-64)48-29-22-31(51)40(39-26(2)9-10-34-30(39)23-59-62-34)44(55)46(29)60-50(61-48)71-20-11-37-56-24-35(63(37)4)27(3)49(70)67-18-16-65(17-19-67)47-28-21-32(52)41(43(54)45(28)57-25-58-47)42-33(53)7-6-8-36(42)68/h5-10,21-25,33,42,68H,1,3,11-20H2,2,4H3,(H,59,62)/t33-,42-/m0/s1
InChIKeyZPSRFXMOQDVXHI-OFDVDTBYSA-N
MW1005.89 g/mol
LogP7.99
Rot. Bonds11

About 1-[4-[6-chloro-8-fluoro-7-[(1R,6S)-6-fluoro-2-hydroxycyclohexa-2,4-dien-1-yl]quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-[(1R,6S)-6-fluoro-2-hydroxycyclohexa-2,4-dien-1-yl]quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one (PubChem CID 145048959) has the molecular formula C50H45Cl2F3N12O4 and a molecular weight of 1005.89 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-[(1R,6S)-6-fluoro-2-hydroxycyclohexa-2,4-dien-1-yl]quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-[(1R,6S)-6-fluoro-2-hydroxycyclohexa-2,4-dien-1-yl]quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one
PubChem CID145048959
Molecular FormulaC50H45Cl2F3N12O4
Molecular Weight1005.89 g/mol
Exact Mass1004.30
IUPAC Name1-[4-[6-chloro-8-fluoro-7-[(1R,6S)-6-fluoro-2-hydroxycyclohexa-2,4-dien-1-yl]quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCc3ncc(C(=C)C(=O)N4CCN(c5ncnc6c(F)c([C@@H]7C(O)=CC=C[C@@H]7F)c(Cl)cc56)CC4)n3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C50H45Cl2F3N12O4/c1-5-38(69)64-12-14-66(15-13-64)48-29-22-31(51)40(39-26(2)9-10-34-30(39)23-59-62-34)44(55)46(29)60-50(61-48)71-20-11-37-56-24-35(63(37)4)27(3)49(70)67-18-16-65(17-19-67)47-28-21-32(52)41(43(54)45(28)57-25-58-47)42-33(53)7-6-8-36(42)68/h5-10,21-25,33,42,68H,1,3,11-20H2,2,4H3,(H,59,62)/t33-,42-/m0/s1
InChIKeyZPSRFXMOQDVXHI-OFDVDTBYSA-N
XLogP7.99
TPSA174.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.89
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-8-fluoro-7-[(1R,6S)-6-fluoro-2-hydroxycyclohexa-2,4-dien-1-yl]quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019072
1-[4-[6-chloro-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019179
1-[4-[6-chloro-2-(2,2-difluoro-2-pyridin-2-ylethoxy)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122601874
1-[4-[6-chloro-8-fluoro-2-(2-imidazol-1-ylethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122601885
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122601957
1-[4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethylamino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122601978
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122602050
1-[2-[6-chloro-4-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one
CID 122602089
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122602101
1-[4-[6-chloro-8-fluoro-2-[[1-(3-fluoro-2-pyridinyl)azetidin-3-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122602118
1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122602187
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122602199

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-[(1R,6S)-6-fluoro-2-hydroxycyclohexa-2,4-dien-1-yl]quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-[(1R,6S)-6-fluoro-2-hydroxycyclohexa-2,4-dien-1-yl]quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one (CID 145048959) is 1-[4-[6-chloro-8-fluoro-7-[(1R,6S)-6-fluoro-2-hydroxycyclohexa-2,4-dien-1-yl]quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-[(1R,6S)-6-fluoro-2-hydroxycyclohexa-2,4-dien-1-yl]quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-[(1R,6S)-6-fluoro-2-hydroxycyclohexa-2,4-dien-1-yl]quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCc3ncc(C(=C)C(=O)N4CCN(c5ncnc6c(F)c([C@@H]7C(O)=CC=C[C@@H]7F)c(Cl)cc56)CC4)n3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-[(1R,6S)-6-fluoro-2-hydroxycyclohexa-2,4-dien-1-yl]quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one?
The InChIKey is ZPSRFXMOQDVXHI-OFDVDTBYSA-N. The full InChI is InChI=1S/C50H45Cl2F3N12O4/c1-5-38(69)64-12-14-66(15-13-64)48-29-22-31(51)40(39-26(2)9-10-34-30(39)23-59-62-34)44(55)46(29)60-50(61-48)71-20-11-37-56-24-35(63(37)4)27(3)49(70)67-18-16-65(17-19-67)47-28-21-32(52)41(43(54)45(28)57-25-58-47)42-33(53)7-6-8-36(42)68/h5-10,21-25,33,42,68H,1,3,11-20H2,2,4H3,(H,59,62)/t33-,42-/m0/s1.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-[(1R,6S)-6-fluoro-2-hydroxycyclohexa-2,4-dien-1-yl]quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-[(1R,6S)-6-fluoro-2-hydroxycyclohexa-2,4-dien-1-yl]quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one has a molecular weight of 1005.89 g/mol, XLogP of 7.99, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-[(1R,6S)-6-fluoro-2-hydroxycyclohexa-2,4-dien-1-yl]quinazolin-4-yl]piperazin-1-yl]-2-[2-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]-3-methylimidazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 145048959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).