4-[(4E,6Z)-5-aminoocta-1,4,6-trien-2-yl]-5-ethenyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C25H32N6 — CID 144797292

IUPAC4-[(4E,6Z)-5-aminoocta-1,4,6-trien-2-yl]-5-ethenyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESC=Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1C(=C)C/C=C(N)\C=C/C
InChIInChI=1S/C25H32N6/c1-5-7-21(26)9-8-19(3)24-20(6-2)18-27-25(29-24)28-22-10-12-23(13-11-22)31-16-14-30(4)15-17-31/h5-7,9-13,18H,2-3,8,14-17,26H2,1,4H3,(H,27,28,29)/b7-5-,21-9+
InChIKeyBGCJAVAWUONNKT-SIYHAENOSA-N
MW416.57 g/mol
LogP4.44
Rot. Bonds8

About 4-[(4E,6Z)-5-aminoocta-1,4,6-trien-2-yl]-5-ethenyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-[(4E,6Z)-5-aminoocta-1,4,6-trien-2-yl]-5-ethenyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 144797292) has the molecular formula C25H32N6 and a molecular weight of 416.57 g/mol. Its IUPAC name is 4-[(4E,6Z)-5-aminoocta-1,4,6-trien-2-yl]-5-ethenyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4E,6Z)-5-aminoocta-1,4,6-trien-2-yl]-5-ethenyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID144797292
Molecular FormulaC25H32N6
Molecular Weight416.57 g/mol
Exact Mass416.27
IUPAC Name4-[(4E,6Z)-5-aminoocta-1,4,6-trien-2-yl]-5-ethenyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESC=Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1C(=C)C/C=C(N)\C=C/C
InChIInChI=1S/C25H32N6/c1-5-7-21(26)9-8-19(3)24-20(6-2)18-27-25(29-24)28-22-10-12-23(13-11-22)31-16-14-30(4)15-17-31/h5-7,9-13,18H,2-3,8,14-17,26H2,1,4H3,(H,27,28,29)/b7-5-,21-9+
InChIKeyBGCJAVAWUONNKT-SIYHAENOSA-N
XLogP4.44
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(1-bromoethenyl)-5-ethenyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 144797225
4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one
CID 90456817
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide
CID 44526828
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 167699496
4-N,5-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(phosphanyl)phosphane
CID 157145988
(E)-3-[3-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]prop-2-enamide
CID 162352566
1-[6-[(1R)-1-hydroxyethyl]-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67170974
ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224189
ethyl 2-[4-(4-methylpiperazin-1-yl)anilino]-4-(pyridine-4-carbonyl)pyrimidine-5-carboxylate
CID 71223935

Frequently Asked Questions

What is the IUPAC name of 4-[(4E,6Z)-5-aminoocta-1,4,6-trien-2-yl]-5-ethenyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[(4E,6Z)-5-aminoocta-1,4,6-trien-2-yl]-5-ethenyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 144797292) is 4-[(4E,6Z)-5-aminoocta-1,4,6-trien-2-yl]-5-ethenyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(4E,6Z)-5-aminoocta-1,4,6-trien-2-yl]-5-ethenyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(4E,6Z)-5-aminoocta-1,4,6-trien-2-yl]-5-ethenyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is C=Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1C(=C)C/C=C(N)\C=C/C.
What is the InChIKey of 4-[(4E,6Z)-5-aminoocta-1,4,6-trien-2-yl]-5-ethenyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is BGCJAVAWUONNKT-SIYHAENOSA-N. The full InChI is InChI=1S/C25H32N6/c1-5-7-21(26)9-8-19(3)24-20(6-2)18-27-25(29-24)28-22-10-12-23(13-11-22)31-16-14-30(4)15-17-31/h5-7,9-13,18H,2-3,8,14-17,26H2,1,4H3,(H,27,28,29)/b7-5-,21-9+.
What are the key properties of 4-[(4E,6Z)-5-aminoocta-1,4,6-trien-2-yl]-5-ethenyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-[(4E,6Z)-5-aminoocta-1,4,6-trien-2-yl]-5-ethenyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 416.57 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E,6Z)-5-aminoocta-1,4,6-trien-2-yl]-5-ethenyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 144797292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).