1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride

C51H54Cl5N7O6 — CID 158763015

IUPAC1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride
SMILESC=CC(=O)C[C@H]1CCCCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.C=CC(=O)Cl.COc1cc(OC)c(Cl)c(-c2ccc3nc(NC4CCCC[C@@H]4N)ncc3c2)c1Cl
InChIInChI=1S/C26H27Cl2N3O3.C22H24Cl2N4O2.C3H3ClO/c1-4-18(32)12-15-7-5-6-8-19(15)30-26-29-14-17-11-16(9-10-20(17)31-26)23-24(27)21(33-2)13-22(34-3)25(23)28;1-29-17-10-18(30-2)21(24)19(20(17)23)12-7-8-15-13(9-12)11-26-22(27-15)28-16-6-4-3-5-14(16)25;1-2-3(4)5/h4,9-11,13-15,19H,1,5-8,12H2,2-3H3,(H,29,30,31);7-11,14,16H,3-6,25H2,1-2H3,(H,26,27,28);2H,1H2/t15-,19?;14-,16?;/m10./s1
InChIKeyIOXFJXBHAZATNH-XPSLHWMISA-N
MW1038.30 g/mol
LogP12.98
Rot. Bonds14

About 1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride

1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride (PubChem CID 158763015) has the molecular formula C51H54Cl5N7O6 and a molecular weight of 1038.30 g/mol. Its IUPAC name is 1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride.

Molecular Properties

Compound Name1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride
PubChem CID158763015
Molecular FormulaC51H54Cl5N7O6
Molecular Weight1038.30 g/mol
Exact Mass1035.26
IUPAC Name1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride
SMILESC=CC(=O)C[C@H]1CCCCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.C=CC(=O)Cl.COc1cc(OC)c(Cl)c(-c2ccc3nc(NC4CCCC[C@@H]4N)ncc3c2)c1Cl
InChIInChI=1S/C26H27Cl2N3O3.C22H24Cl2N4O2.C3H3ClO/c1-4-18(32)12-15-7-5-6-8-19(15)30-26-29-14-17-11-16(9-10-20(17)31-26)23-24(27)21(33-2)13-22(34-3)25(23)28;1-29-17-10-18(30-2)21(24)19(20(17)23)12-7-8-15-13(9-12)11-26-22(27-15)28-16-6-4-3-5-14(16)25;1-2-3(4)5/h4,9-11,13-15,19H,1,5-8,12H2,2-3H3,(H,29,30,31);7-11,14,16H,3-6,25H2,1-2H3,(H,26,27,28);2H,1H2/t15-,19?;14-,16?;/m10./s1
InChIKeyIOXFJXBHAZATNH-XPSLHWMISA-N
XLogP12.98
TPSA172.70 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.30
LogP ≤ 512.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride with MolForge

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Related Compounds

1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one
CID 158026363
methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate
CID 118048977
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide
CID 123460950
(1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide
CID 118041472
(1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine
CID 166829234
(1S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
CID 118043402
N-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide
CID 118041526
1-[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 134321696
3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-N-prop-2-enyloxolane-3,4-diamine
CID 123535657
(1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
CID 142732433
N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide
CID 118036416
3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride
CID 146530172

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride?
The IUPAC name of 1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride (CID 158763015) is 1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride.
What is the SMILES notation for 1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride?
The canonical SMILES for 1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride is C=CC(=O)C[C@H]1CCCCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.C=CC(=O)Cl.COc1cc(OC)c(Cl)c(-c2ccc3nc(NC4CCCC[C@@H]4N)ncc3c2)c1Cl.
What is the InChIKey of 1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride?
The InChIKey is IOXFJXBHAZATNH-XPSLHWMISA-N. The full InChI is InChI=1S/C26H27Cl2N3O3.C22H24Cl2N4O2.C3H3ClO/c1-4-18(32)12-15-7-5-6-8-19(15)30-26-29-14-17-11-16(9-10-20(17)31-26)23-24(27)21(33-2)13-22(34-3)25(23)28;1-29-17-10-18(30-2)21(24)19(20(17)23)12-7-8-15-13(9-12)11-26-22(27-15)28-16-6-4-3-5-14(16)25;1-2-3(4)5/h4,9-11,13-15,19H,1,5-8,12H2,2-3H3,(H,29,30,31);7-11,14,16H,3-6,25H2,1-2H3,(H,26,27,28);2H,1H2/t15-,19?;14-,16?;/m10./s1.
What are the key properties of 1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride?
1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride has a molecular weight of 1038.30 g/mol, XLogP of 12.98, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride is sourced from PubChem (CID 158763015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).