(E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C25H23N5O2 — CID 122286682

IUPAC(E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESCc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)/C=C/c4ccco4)cc3)n2)cc1
InChIInChI=1S/C25H23N5O2/c1-17-5-7-19(8-6-17)27-23-16-18(2)26-25(30-23)29-21-11-9-20(10-12-21)28-24(31)14-13-22-4-3-15-32-22/h3-16H,1-2H3,(H,28,31)(H2,26,27,29,30)/b14-13+
InChIKeyXTVGIABJWRPQJM-BUHFOSPRSA-N
MW425.49 g/mol
LogP5.83
Rot. Bonds7

About (E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

(E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 122286682) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID122286682
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name(E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESCc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)/C=C/c4ccco4)cc3)n2)cc1
InChIInChI=1S/C25H23N5O2/c1-17-5-7-19(8-6-17)27-23-16-18(2)26-25(30-23)29-21-11-9-20(10-12-21)28-24(31)14-13-22-4-3-15-32-22/h3-16H,1-2H3,(H,28,31)(H2,26,27,29,30)/b14-13+
InChIKeyXTVGIABJWRPQJM-BUHFOSPRSA-N
XLogP5.83
TPSA92.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122286941
(E)-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(furan-2-yl)prop-2-enamide
CID 122325645
3-(furan-2-yl)-N-[4-[(6-methylpyridazin-3-yl)amino]phenyl]prop-2-enamide
CID 71961262
(E)-3-(4-chlorophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 122296192
(E)-3-(furan-2-yl)-N-[2-(4-methylanilino)phenyl]prop-2-enamide
CID 108744999
(E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide
CID 121032279
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 18566756
6-methyl-2-N,4-N-bis(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927319
2-N-(furan-2-ylmethyl)-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112915354
3-(furan-2-yl)-N-phenylprop-2-enamide
CID 578025
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 122296060
6-methyl-4-N-(3-methylphenyl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927157

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 122286682) is (E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is Cc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)/C=C/c4ccco4)cc3)n2)cc1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is XTVGIABJWRPQJM-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-17-5-7-19(8-6-17)27-23-16-18(2)26-25(30-23)29-21-11-9-20(10-12-21)28-24(31)14-13-22-4-3-15-32-22/h3-16H,1-2H3,(H,28,31)(H2,26,27,29,30)/b14-13+.
What are the key properties of (E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 425.49 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122286682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).