deuterio(fluoro)methane;methane;1-[2-(3-methyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;bis(1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide);prop-2-enoyl chloride

C83H89ClFN21O6 — CID 157084098

IUPACdeuterio(fluoro)methane;methane;1-[2-(3-methyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;bis(1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide);prop-2-enoyl chloride
SMILESC.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2C)CC1.C=CC(=O)N1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2C)CC1.Cc1cc(Nc2nccc(-n3cc(C(N)=O)c4ccccc43)n2)ccc1N1CCNCC1.[2H]CF
InChIInChI=1S/2C27H27N7O2.C24H25N7O.C3H3ClO.CH3F.CH4/c2*1-3-25(35)33-14-12-32(13-15-33)22-9-8-19(16-18(22)2)30-27-29-11-10-24(31-27)34-17-21(26(28)36)20-6-4-5-7-23(20)34;1-16-14-17(6-7-20(16)30-12-10-26-11-13-30)28-24-27-9-8-22(29-24)31-15-19(23(25)32)18-4-2-3-5-21(18)31;1-2-3(4)5;1-2;/h2*3-11,16-17H,1,12-15H2,2H3,(H2,28,36)(H,29,30,31);2-9,14-15,26H,10-13H2,1H3,(H2,25,32)(H,27,28,29);2H,1H2;1H3;1H4/i;;;;1D;
InChIKeyADWSTJBAUPLHNL-YGJXFZMTSA-N
MW1532.22 g/mol
LogP11.95
Rot. Bonds18

About deuterio(fluoro)methane;methane;1-[2-(3-methyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;bis(1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide);prop-2-enoyl chloride

deuterio(fluoro)methane;methane;1-[2-(3-methyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;bis(1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide);prop-2-enoyl chloride (PubChem CID 157084098) has the molecular formula C83H89ClFN21O6 and a molecular weight of 1532.22 g/mol. Its IUPAC name is deuterio(fluoro)methane;methane;1-[2-(3-methyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;bis(1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide);prop-2-enoyl chloride.

Molecular Properties

Compound Namedeuterio(fluoro)methane;methane;1-[2-(3-methyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;bis(1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide);prop-2-enoyl chloride
PubChem CID157084098
Molecular FormulaC83H89ClFN21O6
Molecular Weight1532.22 g/mol
Exact Mass1530.70
IUPAC Namedeuterio(fluoro)methane;methane;1-[2-(3-methyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;bis(1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide);prop-2-enoyl chloride
SMILESC.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2C)CC1.C=CC(=O)N1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2C)CC1.Cc1cc(Nc2nccc(-n3cc(C(N)=O)c4ccccc43)n2)ccc1N1CCNCC1.[2H]CF
InChIInChI=1S/2C27H27N7O2.C24H25N7O.C3H3ClO.CH3F.CH4/c2*1-3-25(35)33-14-12-32(13-15-33)22-9-8-19(16-18(22)2)30-27-29-11-10-24(31-27)34-17-21(26(28)36)20-6-4-5-7-23(20)34;1-16-14-17(6-7-20(16)30-12-10-26-11-13-30)28-24-27-9-8-22(29-24)31-15-19(23(25)32)18-4-2-3-5-21(18)31;1-2-3(4)5;1-2;/h2*3-11,16-17H,1,12-15H2,2H3,(H2,28,36)(H,29,30,31);2-9,14-15,26H,10-13H2,1H3,(H2,25,32)(H,27,28,29);2H,1H2;1H3;1H4/i;;;;1D;
InChIKeyADWSTJBAUPLHNL-YGJXFZMTSA-N
XLogP11.95
TPSA336.93 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001532.22
LogP ≤ 511.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze deuterio(fluoro)methane;methane;1-[2-(3-methyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;bis(1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide);prop-2-enoyl chloride with MolForge

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Related Compounds

1-[(2R)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[5-(hydroxycarbamoyl)pyrimidin-2-yl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
CID 168272188
US8653087, III-204
CID 68035906
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-4-fluoro-N-(1-(2-fluoro-5-methylphenyl)-2-oxopiperidin-3-yl)pyrrolidine-2-carboxamide
CID 118322534
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322560
US9796741, cmp No. 31
CID 118323358
US9796741, cmp No. 32
CID 118323744
(1-Benzylindol-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098985
US11071730, Example 74
CID 146640042
3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide
CID 162655816
2-(2,6-Dioxopiperidin-3-yl)-4-[3-[4-[4-[[3-oxo-2-prop-2-enyl-1-[6-(trifluoromethyl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propylamino]isoindole-1,3-dione
CID 153555401
US10660876, Cmpd No. 27
CID 118322576
(2S,4R)-1-(2-(3-acetyl-5-(pyrimidin-5-ylamino)-1H-indol-1-yl)acetyl)-4-fluoro-N-(2-(pyridin-2-yl)isoindolin-4-yl)pyrrolidine-2-carboxamide
CID 118335890

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;methane;1-[2-(3-methyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;bis(1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide);prop-2-enoyl chloride?
The IUPAC name of deuterio(fluoro)methane;methane;1-[2-(3-methyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;bis(1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide);prop-2-enoyl chloride (CID 157084098) is deuterio(fluoro)methane;methane;1-[2-(3-methyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;bis(1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide);prop-2-enoyl chloride.
What is the SMILES notation for deuterio(fluoro)methane;methane;1-[2-(3-methyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;bis(1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide);prop-2-enoyl chloride?
The canonical SMILES for deuterio(fluoro)methane;methane;1-[2-(3-methyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;bis(1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide);prop-2-enoyl chloride is C.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2C)CC1.C=CC(=O)N1CCN(c2ccc(Nc3nccc(-n4cc(C(N)=O)c5ccccc54)n3)cc2C)CC1.Cc1cc(Nc2nccc(-n3cc(C(N)=O)c4ccccc43)n2)ccc1N1CCNCC1.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;methane;1-[2-(3-methyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;bis(1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide);prop-2-enoyl chloride?
The InChIKey is ADWSTJBAUPLHNL-YGJXFZMTSA-N. The full InChI is InChI=1S/2C27H27N7O2.C24H25N7O.C3H3ClO.CH3F.CH4/c2*1-3-25(35)33-14-12-32(13-15-33)22-9-8-19(16-18(22)2)30-27-29-11-10-24(31-27)34-17-21(26(28)36)20-6-4-5-7-23(20)34;1-16-14-17(6-7-20(16)30-12-10-26-11-13-30)28-24-27-9-8-22(29-24)31-15-19(23(25)32)18-4-2-3-5-21(18)31;1-2-3(4)5;1-2;/h2*3-11,16-17H,1,12-15H2,2H3,(H2,28,36)(H,29,30,31);2-9,14-15,26H,10-13H2,1H3,(H2,25,32)(H,27,28,29);2H,1H2;1H3;1H4/i;;;;1D;.
What are the key properties of deuterio(fluoro)methane;methane;1-[2-(3-methyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;bis(1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide);prop-2-enoyl chloride?
deuterio(fluoro)methane;methane;1-[2-(3-methyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;bis(1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide);prop-2-enoyl chloride has a molecular weight of 1532.22 g/mol, XLogP of 11.95, 18 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;methane;1-[2-(3-methyl-4-piperazin-1-ylanilino)pyrimidin-4-yl]indole-3-carboxamide;bis(1-[2-[3-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide);prop-2-enoyl chloride is sourced from PubChem (CID 157084098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).