1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-3-fluorophenol;1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine;prop-2-enoyl chloride

C81H90Cl4F6N16O5 — CID 157411024

IUPAC1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-3-fluorophenol;1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCCC[C@@H]3C)nc(N3CC(N(C)C)C3)nc2c1F.C[C@H]1CCCCN1c1nc(N2CC(N(C)C)C2)nc2c(F)c(-c3c(O)cccc3F)c(Cl)cc12
InChIInChI=1S/C27H29ClF2N6O2.C26H30ClF2N5O.C25H28ClF2N5O.C3H3ClO/c1-5-21(38)34-9-10-36(15(2)12-34)26-17-11-18(28)22(23-19(29)7-6-8-20(23)37)24(30)25(17)31-27(32-26)35-13-16(14-35)33(3)4;1-15-8-5-6-11-34(15)25-17-12-18(27)21(22-19(28)9-7-10-20(22)35-4)23(29)24(17)30-26(31-25)33-13-16(14-33)32(2)3;1-14-7-4-5-10-33(14)24-16-11-17(26)20(21-18(27)8-6-9-19(21)34)22(28)23(16)29-25(30-24)32-12-15(13-32)31(2)3;1-2-3(4)5/h5-8,11,15-16,37H,1,9-10,12-14H2,2-4H3;7,9-10,12,15-16H,5-6,8,11,13-14H2,1-4H3;6,8-9,11,14-15,34H,4-5,7,10,12-13H2,1-3H3;2H,1H2/t2*15-;14-;/m000./s1
InChIKeyBOHFVNDCEPMCCE-DGEWZZJWSA-N
MW1623.52 g/mol
LogP15.27
Rot. Bonds15

About 1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-3-fluorophenol;1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine;prop-2-enoyl chloride

1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-3-fluorophenol;1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine;prop-2-enoyl chloride (PubChem CID 157411024) has the molecular formula C81H90Cl4F6N16O5 and a molecular weight of 1623.52 g/mol. Its IUPAC name is 1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-3-fluorophenol;1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine;prop-2-enoyl chloride.

Molecular Properties

Compound Name1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-3-fluorophenol;1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine;prop-2-enoyl chloride
PubChem CID157411024
Molecular FormulaC81H90Cl4F6N16O5
Molecular Weight1623.52 g/mol
Exact Mass1620.59
IUPAC Name1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-3-fluorophenol;1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCCC[C@@H]3C)nc(N3CC(N(C)C)C3)nc2c1F.C[C@H]1CCCCN1c1nc(N2CC(N(C)C)C2)nc2c(F)c(-c3c(O)cccc3F)c(Cl)cc12
InChIInChI=1S/C27H29ClF2N6O2.C26H30ClF2N5O.C25H28ClF2N5O.C3H3ClO/c1-5-21(38)34-9-10-36(15(2)12-34)26-17-11-18(28)22(23-19(29)7-6-8-20(23)37)24(30)25(17)31-27(32-26)35-13-16(14-35)33(3)4;1-15-8-5-6-11-34(15)25-17-12-18(27)21(22-19(28)9-7-10-20(22)35-4)23(29)24(17)30-26(31-25)33-13-16(14-33)32(2)3;1-14-7-4-5-10-33(14)24-16-11-17(26)20(21-18(27)8-6-9-19(21)34)22(28)23(16)29-25(30-24)32-12-15(13-32)31(2)3;1-2-3(4)5/h5-8,11,15-16,37H,1,9-10,12-14H2,2-4H3;7,9-10,12,15-16H,5-6,8,11,13-14H2,1-4H3;6,8-9,11,14-15,34H,4-5,7,10,12-13H2,1-3H3;2H,1H2/t2*15-;14-;/m000./s1
InChIKeyBOHFVNDCEPMCCE-DGEWZZJWSA-N
XLogP15.27
TPSA193.57 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001623.52
LogP ≤ 515.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-3-fluorophenol;1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine;prop-2-enoyl chloride with MolForge

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Related Compounds

Hafnium nitride (HfN)
CID 168009944
1-[(2R,5S)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 137242649
1-[(3R)-4-[6-chloro-7-(5-chloro-2-methoxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]-2-(trifluoromethyl)prop-2-en-1-one
CID 163196197
1-(4-(6-Chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010255
1-[4-[6-Chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122601894
1-[4-[6-Chloro-2-[(1-cyclopropylpiperidin-4-yl)methoxy]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122601933
1-[4-[6-Chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122601982
1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 122602009
4-[2,6-Dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 122602042
1-[4-[6-Chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122602049
Tert-butyl 4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 122602066
1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 122602088

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-3-fluorophenol;1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine;prop-2-enoyl chloride?
The IUPAC name of 1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-3-fluorophenol;1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine;prop-2-enoyl chloride (CID 157411024) is 1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-3-fluorophenol;1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine;prop-2-enoyl chloride.
What is the SMILES notation for 1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-3-fluorophenol;1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine;prop-2-enoyl chloride?
The canonical SMILES for 1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-3-fluorophenol;1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCCC[C@@H]3C)nc(N3CC(N(C)C)C3)nc2c1F.C[C@H]1CCCCN1c1nc(N2CC(N(C)C)C2)nc2c(F)c(-c3c(O)cccc3F)c(Cl)cc12.
What is the InChIKey of 1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-3-fluorophenol;1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine;prop-2-enoyl chloride?
The InChIKey is BOHFVNDCEPMCCE-DGEWZZJWSA-N. The full InChI is InChI=1S/C27H29ClF2N6O2.C26H30ClF2N5O.C25H28ClF2N5O.C3H3ClO/c1-5-21(38)34-9-10-36(15(2)12-34)26-17-11-18(28)22(23-19(29)7-6-8-20(23)37)24(30)25(17)31-27(32-26)35-13-16(14-35)33(3)4;1-15-8-5-6-11-34(15)25-17-12-18(27)21(22-19(28)9-7-10-20(22)35-4)23(29)24(17)30-26(31-25)33-13-16(14-33)32(2)3;1-14-7-4-5-10-33(14)24-16-11-17(26)20(21-18(27)8-6-9-19(21)34)22(28)23(16)29-25(30-24)32-12-15(13-32)31(2)3;1-2-3(4)5/h5-8,11,15-16,37H,1,9-10,12-14H2,2-4H3;7,9-10,12,15-16H,5-6,8,11,13-14H2,1-4H3;6,8-9,11,14-15,34H,4-5,7,10,12-13H2,1-3H3;2H,1H2/t2*15-;14-;/m000./s1.
What are the key properties of 1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-3-fluorophenol;1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine;prop-2-enoyl chloride?
1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-3-fluorophenol;1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine;prop-2-enoyl chloride has a molecular weight of 1623.52 g/mol, XLogP of 15.27, 15 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-3-fluorophenol;1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine;prop-2-enoyl chloride is sourced from PubChem (CID 157411024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).