1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-one;[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone;methane;hydrochloride

C49H56Cl3N9O3 — CID 158215942

IUPAC1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-one;[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone;methane;hydrochloride
SMILESC.C.CC(C)NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.Cl.O=C1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C25H28ClN5O.C22H19ClN4O2.2CH4.ClH/c1-17(2)28-22-12-15-31(16-13-22)24(32)19-5-9-21(10-6-19)29-25-27-14-11-23(30-25)18-3-7-20(26)8-4-18;23-17-5-1-15(2-6-17)20-9-12-24-22(26-20)25-18-7-3-16(4-8-18)21(29)27-13-10-19(28)11-14-27;;;/h3-11,14,17,22,28H,12-13,15-16H2,1-2H3,(H,27,29,30);1-9,12H,10-11,13-14H2,(H,24,25,26);2*1H4;1H
InChIKeyBCCDPMSXVWJGIY-UHFFFAOYSA-N
MW925.41 g/mol
LogP11.18
Rot. Bonds10

About 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-one;[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone;methane;hydrochloride

1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-one;[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone;methane;hydrochloride (PubChem CID 158215942) has the molecular formula C49H56Cl3N9O3 and a molecular weight of 925.41 g/mol. Its IUPAC name is 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-one;[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone;methane;hydrochloride.

Molecular Properties

Compound Name1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-one;[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone;methane;hydrochloride
PubChem CID158215942
Molecular FormulaC49H56Cl3N9O3
Molecular Weight925.41 g/mol
Exact Mass923.36
IUPAC Name1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-one;[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone;methane;hydrochloride
SMILESC.C.CC(C)NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.Cl.O=C1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1
InChIInChI=1S/C25H28ClN5O.C22H19ClN4O2.2CH4.ClH/c1-17(2)28-22-12-15-31(16-13-22)24(32)19-5-9-21(10-6-19)29-25-27-14-11-23(30-25)18-3-7-20(26)8-4-18;23-17-5-1-15(2-6-17)20-9-12-24-22(26-20)25-18-7-3-16(4-8-18)21(29)27-13-10-19(28)11-14-27;;;/h3-11,14,17,22,28H,12-13,15-16H2,1-2H3,(H,27,29,30);1-9,12H,10-11,13-14H2,(H,24,25,26);2*1H4;1H
InChIKeyBCCDPMSXVWJGIY-UHFFFAOYSA-N
XLogP11.18
TPSA145.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.41
LogP ≤ 511.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-one;[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone;methane;hydrochloride with MolForge

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Related Compounds

2,4-Bisanilinopyrimidine, 10
CID 44139710
4-{[2-({4-[2-(4-Acetylpiperazin-1-Yl)-2-Oxoethyl]phenyl}amino)-5-Fluoropyrimidin-4-Yl]amino}-N-(2-Chlorophenyl)benzamide
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4-Chloro-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 9953676
6-(2,6-dichlorophenyl)-8-methyl-2-(4-(4-methylpiperazine-1-carbonyl)phenylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
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N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide
CID 16678106
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-chlorobenzamide
CID 24877438
DYRKs-IN-2
CID 57524491
N-[6-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,6-dichlorobenzamide
CID 57991074
4-[(N-Cyclohexyl-4-pyrimidin-2-yl-piperazine-1-carboximidoyl)-amino]-N-[2-(2,4-dichloro-phenyl)-ethyl]-benzamide
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CID 44368552
(4-chlorophenyl)-[4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 71455843
[4-[4-(4-Chlorophenyl)-5-phenyl-pyrimidin-2-yl]-4,9-diazaspiro[5.5]undecan-9-yl]-phenyl-methanone
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-one;[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone;methane;hydrochloride?
The IUPAC name of 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-one;[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone;methane;hydrochloride (CID 158215942) is 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-one;[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone;methane;hydrochloride.
What is the SMILES notation for 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-one;[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone;methane;hydrochloride?
The canonical SMILES for 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-one;[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone;methane;hydrochloride is C.C.CC(C)NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.Cl.O=C1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1.
What is the InChIKey of 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-one;[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone;methane;hydrochloride?
The InChIKey is BCCDPMSXVWJGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O.C22H19ClN4O2.2CH4.ClH/c1-17(2)28-22-12-15-31(16-13-22)24(32)19-5-9-21(10-6-19)29-25-27-14-11-23(30-25)18-3-7-20(26)8-4-18;23-17-5-1-15(2-6-17)20-9-12-24-22(26-20)25-18-7-3-16(4-8-18)21(29)27-13-10-19(28)11-14-27;;;/h3-11,14,17,22,28H,12-13,15-16H2,1-2H3,(H,27,29,30);1-9,12H,10-11,13-14H2,(H,24,25,26);2*1H4;1H.
What are the key properties of 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-one;[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone;methane;hydrochloride?
1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-one;[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone;methane;hydrochloride has a molecular weight of 925.41 g/mol, XLogP of 11.18, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperidin-4-one;[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone;methane;hydrochloride is sourced from PubChem (CID 158215942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).