acetyl chloride;(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]carbamate;N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]acetamide;methane;hydrochloride

C76H84Cl5N15O7 — CID 158549397

IUPACacetyl chloride;(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]carbamate;N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]acetamide;methane;hydrochloride
SMILESC.CC(=O)Cl.CC(=O)NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.CC(C)(C)OC(=O)NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.Cl.NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C27H30ClN5O3.C24H24ClN5O2.C22H22ClN5O.C2H3ClO.CH4.ClH/c1-27(2,3)36-26(35)31-22-13-16-33(17-14-22)24(34)19-6-10-21(11-7-19)30-25-29-15-12-23(32-25)18-4-8-20(28)9-5-18;1-16(31)27-21-11-14-30(15-12-21)23(32)18-4-8-20(9-5-18)28-24-26-13-10-22(29-24)17-2-6-19(25)7-3-17;23-17-5-1-15(2-6-17)20-9-12-25-22(27-20)26-19-7-3-16(4-8-19)21(29)28-13-10-18(24)11-14-28;1-2(3)4;;/h4-12,15,22H,13-14,16-17H2,1-3H3,(H,31,35)(H,29,30,32);2-10,13,21H,11-12,14-15H2,1H3,(H,27,31)(H,26,28,29);1-9,12,18H,10-11,13-14,24H2,(H,25,26,27);1H3;1H4;1H
InChIKeyICLFRGDDNKMRAF-UHFFFAOYSA-N
MW1496.87 g/mol
LogP15.88
Rot. Bonds14

About acetyl chloride;(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]carbamate;N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]acetamide;methane;hydrochloride

acetyl chloride;(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]carbamate;N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]acetamide;methane;hydrochloride (PubChem CID 158549397) has the molecular formula C76H84Cl5N15O7 and a molecular weight of 1496.87 g/mol. Its IUPAC name is acetyl chloride;(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]carbamate;N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]acetamide;methane;hydrochloride.

Molecular Properties

Compound Nameacetyl chloride;(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]carbamate;N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]acetamide;methane;hydrochloride
PubChem CID158549397
Molecular FormulaC76H84Cl5N15O7
Molecular Weight1496.87 g/mol
Exact Mass1493.51
IUPAC Nameacetyl chloride;(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]carbamate;N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]acetamide;methane;hydrochloride
SMILESC.CC(=O)Cl.CC(=O)NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.CC(C)(C)OC(=O)NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.Cl.NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C27H30ClN5O3.C24H24ClN5O2.C22H22ClN5O.C2H3ClO.CH4.ClH/c1-27(2,3)36-26(35)31-22-13-16-33(17-14-22)24(34)19-6-10-21(11-7-19)30-25-29-15-12-23(32-25)18-4-8-20(28)9-5-18;1-16(31)27-21-11-14-30(15-12-21)23(32)18-4-8-20(9-5-18)28-24-26-13-10-22(29-24)17-2-6-19(25)7-3-17;23-17-5-1-15(2-6-17)20-9-12-25-22(27-20)26-19-7-3-16(4-8-19)21(29)28-13-10-18(24)11-14-28;1-2(3)4;;/h4-12,15,22H,13-14,16-17H2,1-3H3,(H,31,35)(H,29,30,32);2-10,13,21H,11-12,14-15H2,1H3,(H,27,31)(H,26,28,29);1-9,12,18H,10-11,13-14,24H2,(H,25,26,27);1H3;1H4;1H
InChIKeyICLFRGDDNKMRAF-UHFFFAOYSA-N
XLogP15.88
TPSA284.88 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001496.87
LogP ≤ 515.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze acetyl chloride;(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]carbamate;N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]acetamide;methane;hydrochloride with MolForge

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Related Compounds

4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 58716808
4-[[4-[[(1S,2S)-2-(2,2-difluoroethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-(ethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(piperidine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 157343810
tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 157533800
tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 158170832
tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 160976977
tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 161114262
tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;N-[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 161363137
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide
CID 10049404
N-[2-[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethyl]acetamide
CID 21905990
N-{1-[(4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)carbonyl]-4-piperidyl}acetamide
CID 21906012
4-{[4-(4-Chlorophenyl)pyrimidin-2-yl]amino}phenyl 4-[(methylethyl)amino]piperidyl ketone hydrochloride
CID 21906016
[4-[[4-(4-Chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 21906017

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]carbamate;N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]acetamide;methane;hydrochloride?
The IUPAC name of acetyl chloride;(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]carbamate;N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]acetamide;methane;hydrochloride (CID 158549397) is acetyl chloride;(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]carbamate;N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]acetamide;methane;hydrochloride.
What is the SMILES notation for acetyl chloride;(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]carbamate;N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]acetamide;methane;hydrochloride?
The canonical SMILES for acetyl chloride;(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]carbamate;N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]acetamide;methane;hydrochloride is C.CC(=O)Cl.CC(=O)NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.CC(C)(C)OC(=O)NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.Cl.NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.
What is the InChIKey of acetyl chloride;(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]carbamate;N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]acetamide;methane;hydrochloride?
The InChIKey is ICLFRGDDNKMRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3.C24H24ClN5O2.C22H22ClN5O.C2H3ClO.CH4.ClH/c1-27(2,3)36-26(35)31-22-13-16-33(17-14-22)24(34)19-6-10-21(11-7-19)30-25-29-15-12-23(32-25)18-4-8-20(28)9-5-18;1-16(31)27-21-11-14-30(15-12-21)23(32)18-4-8-20(9-5-18)28-24-26-13-10-22(29-24)17-2-6-19(25)7-3-17;23-17-5-1-15(2-6-17)20-9-12-25-22(27-20)26-19-7-3-16(4-8-19)21(29)28-13-10-18(24)11-14-28;1-2(3)4;;/h4-12,15,22H,13-14,16-17H2,1-3H3,(H,31,35)(H,29,30,32);2-10,13,21H,11-12,14-15H2,1H3,(H,27,31)(H,26,28,29);1-9,12,18H,10-11,13-14,24H2,(H,25,26,27);1H3;1H4;1H.
What are the key properties of acetyl chloride;(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]carbamate;N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]acetamide;methane;hydrochloride?
acetyl chloride;(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]carbamate;N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]acetamide;methane;hydrochloride has a molecular weight of 1496.87 g/mol, XLogP of 15.88, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;tert-butyl N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]carbamate;N-[1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]acetamide;methane;hydrochloride is sourced from PubChem (CID 158549397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).