(Z)-3-amino-N'-[5-chloro-2-(2,5-dimethyl-4-piperidin-3-ylanilino)pyrimidin-4-yl]but-2-enimidamide

C21H28ClN7 — CID 143921546

IUPAC(Z)-3-amino-N'-[5-chloro-2-(2,5-dimethyl-4-piperidin-3-ylanilino)pyrimidin-4-yl]but-2-enimidamide
SMILESC/C(N)=C/C(N)=N/c1nc(Nc2cc(C)c(C3CCCNC3)cc2C)ncc1Cl
InChIInChI=1S/C21H28ClN7/c1-12-8-18(13(2)7-16(12)15-5-4-6-25-10-15)27-21-26-11-17(22)20(29-21)28-19(24)9-14(3)23/h7-9,11,15,25H,4-6,10,23H2,1-3H3,(H3,24,26,27,28,29)/b14-9-
InChIKeyZUTWKKSNWOVIGI-ZROIWOOFSA-N
MW413.96 g/mol
LogP3.81
Rot. Bonds5

About (Z)-3-amino-N'-[5-chloro-2-(2,5-dimethyl-4-piperidin-3-ylanilino)pyrimidin-4-yl]but-2-enimidamide

(Z)-3-amino-N'-[5-chloro-2-(2,5-dimethyl-4-piperidin-3-ylanilino)pyrimidin-4-yl]but-2-enimidamide (PubChem CID 143921546) has the molecular formula C21H28ClN7 and a molecular weight of 413.96 g/mol. Its IUPAC name is (Z)-3-amino-N'-[5-chloro-2-(2,5-dimethyl-4-piperidin-3-ylanilino)pyrimidin-4-yl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-amino-N'-[5-chloro-2-(2,5-dimethyl-4-piperidin-3-ylanilino)pyrimidin-4-yl]but-2-enimidamide
PubChem CID143921546
Molecular FormulaC21H28ClN7
Molecular Weight413.96 g/mol
Exact Mass413.21
IUPAC Name(Z)-3-amino-N'-[5-chloro-2-(2,5-dimethyl-4-piperidin-3-ylanilino)pyrimidin-4-yl]but-2-enimidamide
SMILESC/C(N)=C/C(N)=N/c1nc(Nc2cc(C)c(C3CCCNC3)cc2C)ncc1Cl
InChIInChI=1S/C21H28ClN7/c1-12-8-18(13(2)7-16(12)15-5-4-6-25-10-15)27-21-26-11-17(22)20(29-21)28-19(24)9-14(3)23/h7-9,11,15,25H,4-6,10,23H2,1-3H3,(H3,24,26,27,28,29)/b14-9-
InChIKeyZUTWKKSNWOVIGI-ZROIWOOFSA-N
XLogP3.81
TPSA114.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.96
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (Z)-3-amino-N'-[5-chloro-2-(2,5-dimethyl-4-piperidin-3-ylanilino)pyrimidin-4-yl]but-2-enimidamide with MolForge

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Related Compounds

(Z)-3-amino-N'-[2-[4-[1-(3-aminobut-3-enyl)piperidin-4-yl]-2,5-dimethylanilino]-5-chloropyrimidin-4-yl]but-2-enimidamide
CID 143921582
(Z)-3-amino-N'-[5-chloro-2-[4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-fluoro-5-methylanilino]pyrimidin-4-yl]but-2-enimidamide
CID 143921559
3-[4-[4-[[4-[[(Z)-1-amino-3-methylhex-2-enylidene]amino]-5-chloropyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-cyclopropylpropanamide
CID 143921520
2-N-[4-(azetidin-3-yl)-2,5-dimethylphenyl]-4-N,5-dimethylpyrimidine-2,4-diamine
CID 91492484
ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate
CID 44612615
2,5-dichloro-4-piperidin-3-ylpyridine
CID 84694263
2,4-dimethyl-5-piperidin-3-ylpyridine
CID 83829631
5-chloro-2-N-(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 143921492
5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 176671649
3-(4-chloro-2,5-dimethylphenyl)pyrrolidine
CID 84781090
5-chloro-2-N-[2,5-dimethyl-4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 90867539
4,5-dimethyl-2-piperidin-3-ylaniline
CID 166143865

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N'-[5-chloro-2-(2,5-dimethyl-4-piperidin-3-ylanilino)pyrimidin-4-yl]but-2-enimidamide?
The IUPAC name of (Z)-3-amino-N'-[5-chloro-2-(2,5-dimethyl-4-piperidin-3-ylanilino)pyrimidin-4-yl]but-2-enimidamide (CID 143921546) is (Z)-3-amino-N'-[5-chloro-2-(2,5-dimethyl-4-piperidin-3-ylanilino)pyrimidin-4-yl]but-2-enimidamide.
What is the SMILES notation for (Z)-3-amino-N'-[5-chloro-2-(2,5-dimethyl-4-piperidin-3-ylanilino)pyrimidin-4-yl]but-2-enimidamide?
The canonical SMILES for (Z)-3-amino-N'-[5-chloro-2-(2,5-dimethyl-4-piperidin-3-ylanilino)pyrimidin-4-yl]but-2-enimidamide is C/C(N)=C/C(N)=N/c1nc(Nc2cc(C)c(C3CCCNC3)cc2C)ncc1Cl.
What is the InChIKey of (Z)-3-amino-N'-[5-chloro-2-(2,5-dimethyl-4-piperidin-3-ylanilino)pyrimidin-4-yl]but-2-enimidamide?
The InChIKey is ZUTWKKSNWOVIGI-ZROIWOOFSA-N. The full InChI is InChI=1S/C21H28ClN7/c1-12-8-18(13(2)7-16(12)15-5-4-6-25-10-15)27-21-26-11-17(22)20(29-21)28-19(24)9-14(3)23/h7-9,11,15,25H,4-6,10,23H2,1-3H3,(H3,24,26,27,28,29)/b14-9-.
What are the key properties of (Z)-3-amino-N'-[5-chloro-2-(2,5-dimethyl-4-piperidin-3-ylanilino)pyrimidin-4-yl]but-2-enimidamide?
(Z)-3-amino-N'-[5-chloro-2-(2,5-dimethyl-4-piperidin-3-ylanilino)pyrimidin-4-yl]but-2-enimidamide has a molecular weight of 413.96 g/mol, XLogP of 3.81, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N'-[5-chloro-2-(2,5-dimethyl-4-piperidin-3-ylanilino)pyrimidin-4-yl]but-2-enimidamide is sourced from PubChem (CID 143921546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).