(Z)-3-amino-N'-[2-[4-[1-(3-aminobut-3-enyl)piperidin-4-yl]-2,5-dimethylanilino]-5-chloropyrimidin-4-yl]but-2-enimidamide

C25H35ClN8 — CID 143921582

IUPAC(Z)-3-amino-N'-[2-[4-[1-(3-aminobut-3-enyl)piperidin-4-yl]-2,5-dimethylanilino]-5-chloropyrimidin-4-yl]but-2-enimidamide
SMILESC=C(N)CCN1CCC(c2cc(C)c(Nc3ncc(Cl)c(/N=C(N)/C=C(/C)N)n3)cc2C)CC1
InChIInChI=1S/C25H35ClN8/c1-15-12-22(31-25-30-14-21(26)24(33-25)32-23(29)13-18(4)28)16(2)11-20(15)19-6-9-34(10-7-19)8-5-17(3)27/h11-14,19H,3,5-10,27-28H2,1-2,4H3,(H3,29,30,31,32,33)/b18-13-
InChIKeyVNLDQQHXLYGFFE-AQTBWJFISA-N
MW483.06 g/mol
LogP4.38
Rot. Bonds8

About (Z)-3-amino-N'-[2-[4-[1-(3-aminobut-3-enyl)piperidin-4-yl]-2,5-dimethylanilino]-5-chloropyrimidin-4-yl]but-2-enimidamide

(Z)-3-amino-N'-[2-[4-[1-(3-aminobut-3-enyl)piperidin-4-yl]-2,5-dimethylanilino]-5-chloropyrimidin-4-yl]but-2-enimidamide (PubChem CID 143921582) has the molecular formula C25H35ClN8 and a molecular weight of 483.06 g/mol. Its IUPAC name is (Z)-3-amino-N'-[2-[4-[1-(3-aminobut-3-enyl)piperidin-4-yl]-2,5-dimethylanilino]-5-chloropyrimidin-4-yl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-amino-N'-[2-[4-[1-(3-aminobut-3-enyl)piperidin-4-yl]-2,5-dimethylanilino]-5-chloropyrimidin-4-yl]but-2-enimidamide
PubChem CID143921582
Molecular FormulaC25H35ClN8
Molecular Weight483.06 g/mol
Exact Mass482.27
IUPAC Name(Z)-3-amino-N'-[2-[4-[1-(3-aminobut-3-enyl)piperidin-4-yl]-2,5-dimethylanilino]-5-chloropyrimidin-4-yl]but-2-enimidamide
SMILESC=C(N)CCN1CCC(c2cc(C)c(Nc3ncc(Cl)c(/N=C(N)/C=C(/C)N)n3)cc2C)CC1
InChIInChI=1S/C25H35ClN8/c1-15-12-22(31-25-30-14-21(26)24(33-25)32-23(29)13-18(4)28)16(2)11-20(15)19-6-9-34(10-7-19)8-5-17(3)27/h11-14,19H,3,5-10,27-28H2,1-2,4H3,(H3,29,30,31,32,33)/b18-13-
InChIKeyVNLDQQHXLYGFFE-AQTBWJFISA-N
XLogP4.38
TPSA131.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.06
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-amino-N'-[2-[4-[1-(3-aminobut-3-enyl)piperidin-4-yl]-2,5-dimethylanilino]-5-chloropyrimidin-4-yl]but-2-enimidamide with MolForge

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Related Compounds

(Z)-3-amino-N'-[5-chloro-2-(2,5-dimethyl-4-piperidin-3-ylanilino)pyrimidin-4-yl]but-2-enimidamide
CID 143921546
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
(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
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
5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58255001
5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58255081
5-chloro-2-N-[2,5-dimethyl-4-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58255060
1-[3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]sulfonylpropyl]pyrrolidin-3-ol
CID 76747281
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
N-[2-(2-aminoethoxy)ethyl]-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanamide
CID 166148723
3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]propanamide
CID 162654290
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549905

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N'-[2-[4-[1-(3-aminobut-3-enyl)piperidin-4-yl]-2,5-dimethylanilino]-5-chloropyrimidin-4-yl]but-2-enimidamide?
The IUPAC name of (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) is (Z)-3-amino-N'-[2-[4-[1-(3-aminobut-3-enyl)piperidin-4-yl]-2,5-dimethylanilino]-5-chloropyrimidin-4-yl]but-2-enimidamide.
What is the SMILES notation for (Z)-3-amino-N'-[2-[4-[1-(3-aminobut-3-enyl)piperidin-4-yl]-2,5-dimethylanilino]-5-chloropyrimidin-4-yl]but-2-enimidamide?
The canonical SMILES for (Z)-3-amino-N'-[2-[4-[1-(3-aminobut-3-enyl)piperidin-4-yl]-2,5-dimethylanilino]-5-chloropyrimidin-4-yl]but-2-enimidamide is C=C(N)CCN1CCC(c2cc(C)c(Nc3ncc(Cl)c(/N=C(N)/C=C(/C)N)n3)cc2C)CC1.
What is the InChIKey of (Z)-3-amino-N'-[2-[4-[1-(3-aminobut-3-enyl)piperidin-4-yl]-2,5-dimethylanilino]-5-chloropyrimidin-4-yl]but-2-enimidamide?
The InChIKey is VNLDQQHXLYGFFE-AQTBWJFISA-N. The full InChI is InChI=1S/C25H35ClN8/c1-15-12-22(31-25-30-14-21(26)24(33-25)32-23(29)13-18(4)28)16(2)11-20(15)19-6-9-34(10-7-19)8-5-17(3)27/h11-14,19H,3,5-10,27-28H2,1-2,4H3,(H3,29,30,31,32,33)/b18-13-.
What are the key properties of (Z)-3-amino-N'-[2-[4-[1-(3-aminobut-3-enyl)piperidin-4-yl]-2,5-dimethylanilino]-5-chloropyrimidin-4-yl]but-2-enimidamide?
(Z)-3-amino-N'-[2-[4-[1-(3-aminobut-3-enyl)piperidin-4-yl]-2,5-dimethylanilino]-5-chloropyrimidin-4-yl]but-2-enimidamide has a molecular weight of 483.06 g/mol, XLogP of 4.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N'-[2-[4-[1-(3-aminobut-3-enyl)piperidin-4-yl]-2,5-dimethylanilino]-5-chloropyrimidin-4-yl]but-2-enimidamide is sourced from PubChem (CID 143921582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).