(Z)-1-[5-[3-[amino-[(Z)-2-amino-2-[4-(dimethylamino)phenyl]ethenyl]amino]prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine

C28H39N7O2 — CID 164857234

IUPAC(Z)-1-[5-[3-[amino-[(Z)-2-amino-2-[4-(dimethylamino)phenyl]ethenyl]amino]prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine
SMILESCc1cc(C#CCN(N)/C=C(\N)c2ccc(N(C)C)cc2)cnc1/C(N)=C/NCC1OCC(C)(C)CO1
InChIInChI=1S/C28H39N7O2/c1-20-13-21(7-6-12-35(31)17-25(30)22-8-10-23(11-9-22)34(4)5)14-33-27(20)24(29)15-32-16-26-36-18-28(2,3)19-37-26/h8-11,13-15,17,26,32H,12,16,18-19,29-31H2,1-5H3/b24-15-,25-17-
InChIKeyMXHLGSCPVKKDEA-ZHSFSFBBSA-N
MW505.67 g/mol
LogP2.19
Rot. Bonds8

About (Z)-1-[5-[3-[amino-[(Z)-2-amino-2-[4-(dimethylamino)phenyl]ethenyl]amino]prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine

(Z)-1-[5-[3-[amino-[(Z)-2-amino-2-[4-(dimethylamino)phenyl]ethenyl]amino]prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine (PubChem CID 164857234) has the molecular formula C28H39N7O2 and a molecular weight of 505.67 g/mol. Its IUPAC name is (Z)-1-[5-[3-[amino-[(Z)-2-amino-2-[4-(dimethylamino)phenyl]ethenyl]amino]prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine.

Molecular Properties

Compound Name(Z)-1-[5-[3-[amino-[(Z)-2-amino-2-[4-(dimethylamino)phenyl]ethenyl]amino]prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine
PubChem CID164857234
Molecular FormulaC28H39N7O2
Molecular Weight505.67 g/mol
Exact Mass505.32
IUPAC Name(Z)-1-[5-[3-[amino-[(Z)-2-amino-2-[4-(dimethylamino)phenyl]ethenyl]amino]prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine
SMILESCc1cc(C#CCN(N)/C=C(\N)c2ccc(N(C)C)cc2)cnc1/C(N)=C/NCC1OCC(C)(C)CO1
InChIInChI=1S/C28H39N7O2/c1-20-13-21(7-6-12-35(31)17-25(30)22-8-10-23(11-9-22)34(4)5)14-33-27(20)24(29)15-32-16-26-36-18-28(2,3)19-37-26/h8-11,13-15,17,26,32H,12,16,18-19,29-31H2,1-5H3/b24-15-,25-17-
InChIKeyMXHLGSCPVKKDEA-ZHSFSFBBSA-N
XLogP2.19
TPSA127.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.67
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857603
(Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857924
(Z)-1-N-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]but-1-en-3-yne-1,2-diamine
CID 164857139
(Z)-1-(4-but-1-ynyl-2-methylphenyl)-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164858003
N-[(E)-1-amino-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylamino]ethenyl]-N-(5-bromo-2-methylphenyl)acetamide
CID 164858180
2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine
CID 170763187
1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid
CID 164857486
4-[3-[[4-(dimethylamino)benzoyl]amino]prop-1-ynyl]benzamide
CID 90549900
4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide
CID 90548264
N-cyclopropyl-N-[4-[2-[2-[2-[2-[4-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide
CID 174289154
[1-[4-[(Z)-1-amino-2-(5,7-dioxaspiro[3.4]octan-6-ylmethylamino)ethenyl]-5-(dimethylamino)-2-fluorophenyl]-3-methylazetidin-3-yl]methanol
CID 164858315
N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N,3-dimethylpyridine-2-carboxamide
CID 161437240

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-[3-[amino-[(Z)-2-amino-2-[4-(dimethylamino)phenyl]ethenyl]amino]prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine?
The IUPAC name of (Z)-1-[5-[3-[amino-[(Z)-2-amino-2-[4-(dimethylamino)phenyl]ethenyl]amino]prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine (CID 164857234) is (Z)-1-[5-[3-[amino-[(Z)-2-amino-2-[4-(dimethylamino)phenyl]ethenyl]amino]prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine.
What is the SMILES notation for (Z)-1-[5-[3-[amino-[(Z)-2-amino-2-[4-(dimethylamino)phenyl]ethenyl]amino]prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine?
The canonical SMILES for (Z)-1-[5-[3-[amino-[(Z)-2-amino-2-[4-(dimethylamino)phenyl]ethenyl]amino]prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine is Cc1cc(C#CCN(N)/C=C(\N)c2ccc(N(C)C)cc2)cnc1/C(N)=C/NCC1OCC(C)(C)CO1.
What is the InChIKey of (Z)-1-[5-[3-[amino-[(Z)-2-amino-2-[4-(dimethylamino)phenyl]ethenyl]amino]prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine?
The InChIKey is MXHLGSCPVKKDEA-ZHSFSFBBSA-N. The full InChI is InChI=1S/C28H39N7O2/c1-20-13-21(7-6-12-35(31)17-25(30)22-8-10-23(11-9-22)34(4)5)14-33-27(20)24(29)15-32-16-26-36-18-28(2,3)19-37-26/h8-11,13-15,17,26,32H,12,16,18-19,29-31H2,1-5H3/b24-15-,25-17-.
What are the key properties of (Z)-1-[5-[3-[amino-[(Z)-2-amino-2-[4-(dimethylamino)phenyl]ethenyl]amino]prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine?
(Z)-1-[5-[3-[amino-[(Z)-2-amino-2-[4-(dimethylamino)phenyl]ethenyl]amino]prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine has a molecular weight of 505.67 g/mol, XLogP of 2.19, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-[3-[amino-[(Z)-2-amino-2-[4-(dimethylamino)phenyl]ethenyl]amino]prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]ethene-1,2-diamine is sourced from PubChem (CID 164857234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).