(Z)-2-amino-1-[4-[2-amino-5-[4-(1-ethoxyethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]ethenol;hydroxylamine;3-methylpentan-1-ol;1-methyl-4-prop-1-en-2-ylbenzene

C40H56N4O6 — CID 144995054

IUPAC(Z)-2-amino-1-[4-[2-amino-5-[4-(1-ethoxyethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]ethenol;hydroxylamine;3-methylpentan-1-ol;1-methyl-4-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccc(C)cc1.CCC(C)CCO.CCOC(C)Oc1ccc(-c2cnc(N)c(-c3ccc(/C(O)=C/N)cc3)c2)cc1OC.NO
InChIInChI=1S/C24H27N3O4.C10H12.C6H14O.H3NO/c1-4-30-15(2)31-22-10-9-18(12-23(22)29-3)19-11-20(24(26)27-14-19)16-5-7-17(8-6-16)21(28)13-25;1-8(2)10-6-4-9(3)5-7-10;1-3-6(2)4-5-7;1-2/h5-15,28H,4,25H2,1-3H3,(H2,26,27);4-7H,1H2,2-3H3;6-7H,3-5H2,1-2H3;2H,1H2/b21-13-;;;
InChIKeyCSCBUZHKTUEEHB-CBMJLZSRSA-N
MW688.91 g/mol
LogP8.36
Rot. Bonds12

About (Z)-2-amino-1-[4-[2-amino-5-[4-(1-ethoxyethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]ethenol;hydroxylamine;3-methylpentan-1-ol;1-methyl-4-prop-1-en-2-ylbenzene

(Z)-2-amino-1-[4-[2-amino-5-[4-(1-ethoxyethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]ethenol;hydroxylamine;3-methylpentan-1-ol;1-methyl-4-prop-1-en-2-ylbenzene (PubChem CID 144995054) has the molecular formula C40H56N4O6 and a molecular weight of 688.91 g/mol. Its IUPAC name is (Z)-2-amino-1-[4-[2-amino-5-[4-(1-ethoxyethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]ethenol;hydroxylamine;3-methylpentan-1-ol;1-methyl-4-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name(Z)-2-amino-1-[4-[2-amino-5-[4-(1-ethoxyethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]ethenol;hydroxylamine;3-methylpentan-1-ol;1-methyl-4-prop-1-en-2-ylbenzene
PubChem CID144995054
Molecular FormulaC40H56N4O6
Molecular Weight688.91 g/mol
Exact Mass688.42
IUPAC Name(Z)-2-amino-1-[4-[2-amino-5-[4-(1-ethoxyethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]ethenol;hydroxylamine;3-methylpentan-1-ol;1-methyl-4-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccc(C)cc1.CCC(C)CCO.CCOC(C)Oc1ccc(-c2cnc(N)c(-c3ccc(/C(O)=C/N)cc3)c2)cc1OC.NO
InChIInChI=1S/C24H27N3O4.C10H12.C6H14O.H3NO/c1-4-30-15(2)31-22-10-9-18(12-23(22)29-3)19-11-20(24(26)27-14-19)16-5-7-17(8-6-16)21(28)13-25;1-8(2)10-6-4-9(3)5-7-10;1-3-6(2)4-5-7;1-2/h5-15,28H,4,25H2,1-3H3,(H2,26,27);4-7H,1H2,2-3H3;6-7H,3-5H2,1-2H3;2H,1H2/b21-13-;;;
InChIKeyCSCBUZHKTUEEHB-CBMJLZSRSA-N
XLogP8.36
TPSA179.33 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.91
LogP ≤ 58.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-2-amino-1-[4-[2-amino-5-[4-(1-ethoxyethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]ethenol;hydroxylamine;3-methylpentan-1-ol;1-methyl-4-prop-1-en-2-ylbenzene with MolForge

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Related Compounds

3-[[[(E)-2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N,3-difluoroanilino]prop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol
CID 129135506
3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 147745828
3-(5-amino-3-fluoro-2-pyridinyl)-5-(3,4-dimethoxyphenyl)pyridin-2-amine
CID 129110698
3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 157301275
3-(4-chloro-3-methoxyphenyl)-5-methylpyridin-2-amine
CID 79700423
3-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N-fluoroanilino]-5-(2-fluoro-4-methylphenyl)-1H-pyridin-4-one
CID 129135615
3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-phenyl-1-(2,2,2-trifluoroethyl)pyridin-4-one
CID 159794622
4-butan-2-yloxy-6-(3,4-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-amine;hydrochloride
CID 11996837
3-[6-amino-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide
CID 126672906
3-(3-chloro-4-fluorophenyl)-5-(2-methoxy-5-propan-2-ylphenyl)pyridin-2-amine
CID 155552361
O-ethyl 2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethanethioate
CID 139994195
2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 175919992

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-1-[4-[2-amino-5-[4-(1-ethoxyethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]ethenol;hydroxylamine;3-methylpentan-1-ol;1-methyl-4-prop-1-en-2-ylbenzene?
The IUPAC name of (Z)-2-amino-1-[4-[2-amino-5-[4-(1-ethoxyethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]ethenol;hydroxylamine;3-methylpentan-1-ol;1-methyl-4-prop-1-en-2-ylbenzene (CID 144995054) is (Z)-2-amino-1-[4-[2-amino-5-[4-(1-ethoxyethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]ethenol;hydroxylamine;3-methylpentan-1-ol;1-methyl-4-prop-1-en-2-ylbenzene.
What is the SMILES notation for (Z)-2-amino-1-[4-[2-amino-5-[4-(1-ethoxyethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]ethenol;hydroxylamine;3-methylpentan-1-ol;1-methyl-4-prop-1-en-2-ylbenzene?
The canonical SMILES for (Z)-2-amino-1-[4-[2-amino-5-[4-(1-ethoxyethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]ethenol;hydroxylamine;3-methylpentan-1-ol;1-methyl-4-prop-1-en-2-ylbenzene is C=C(C)c1ccc(C)cc1.CCC(C)CCO.CCOC(C)Oc1ccc(-c2cnc(N)c(-c3ccc(/C(O)=C/N)cc3)c2)cc1OC.NO.
What is the InChIKey of (Z)-2-amino-1-[4-[2-amino-5-[4-(1-ethoxyethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]ethenol;hydroxylamine;3-methylpentan-1-ol;1-methyl-4-prop-1-en-2-ylbenzene?
The InChIKey is CSCBUZHKTUEEHB-CBMJLZSRSA-N. The full InChI is InChI=1S/C24H27N3O4.C10H12.C6H14O.H3NO/c1-4-30-15(2)31-22-10-9-18(12-23(22)29-3)19-11-20(24(26)27-14-19)16-5-7-17(8-6-16)21(28)13-25;1-8(2)10-6-4-9(3)5-7-10;1-3-6(2)4-5-7;1-2/h5-15,28H,4,25H2,1-3H3,(H2,26,27);4-7H,1H2,2-3H3;6-7H,3-5H2,1-2H3;2H,1H2/b21-13-;;;.
What are the key properties of (Z)-2-amino-1-[4-[2-amino-5-[4-(1-ethoxyethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]ethenol;hydroxylamine;3-methylpentan-1-ol;1-methyl-4-prop-1-en-2-ylbenzene?
(Z)-2-amino-1-[4-[2-amino-5-[4-(1-ethoxyethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]ethenol;hydroxylamine;3-methylpentan-1-ol;1-methyl-4-prop-1-en-2-ylbenzene has a molecular weight of 688.91 g/mol, XLogP of 8.36, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-1-[4-[2-amino-5-[4-(1-ethoxyethoxy)-3-methoxyphenyl]-3-pyridinyl]phenyl]ethenol;hydroxylamine;3-methylpentan-1-ol;1-methyl-4-prop-1-en-2-ylbenzene is sourced from PubChem (CID 144995054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).