(E)-N-(2-chloro-6-methylphenyl)-2-methyl-3-[1-[[2-methyl-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]ethylideneamino]prop-2-enamide

C25H34ClN7O — CID 130458892

IUPAC(E)-N-(2-chloro-6-methylphenyl)-2-methyl-3-[1-[[2-methyl-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]ethylideneamino]prop-2-enamide
SMILESC/C(=C\N=C(/C)Nc1cc(NCCN2CCCCC2)nc(C)n1)C(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C25H34ClN7O/c1-17-9-8-10-21(26)24(17)32-25(34)18(2)16-28-19(3)29-23-15-22(30-20(4)31-23)27-11-14-33-12-6-5-7-13-33/h8-10,15-16H,5-7,11-14H2,1-4H3,(H,32,34)(H2,27,28,29,30,31)/b18-16+
InChIKeyXDAASCUZWJMNNP-FBMGVBCBSA-N
MW484.05 g/mol
LogP5.02
Rot. Bonds8

About (E)-N-(2-chloro-6-methylphenyl)-2-methyl-3-[1-[[2-methyl-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]ethylideneamino]prop-2-enamide

(E)-N-(2-chloro-6-methylphenyl)-2-methyl-3-[1-[[2-methyl-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]ethylideneamino]prop-2-enamide (PubChem CID 130458892) has the molecular formula C25H34ClN7O and a molecular weight of 484.05 g/mol. Its IUPAC name is (E)-N-(2-chloro-6-methylphenyl)-2-methyl-3-[1-[[2-methyl-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]ethylideneamino]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-chloro-6-methylphenyl)-2-methyl-3-[1-[[2-methyl-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]ethylideneamino]prop-2-enamide
PubChem CID130458892
Molecular FormulaC25H34ClN7O
Molecular Weight484.05 g/mol
Exact Mass483.25
IUPAC Name(E)-N-(2-chloro-6-methylphenyl)-2-methyl-3-[1-[[2-methyl-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]ethylideneamino]prop-2-enamide
SMILESC/C(=C\N=C(/C)Nc1cc(NCCN2CCCCC2)nc(C)n1)C(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C25H34ClN7O/c1-17-9-8-10-21(26)24(17)32-25(34)18(2)16-28-19(3)29-23-15-22(30-20(4)31-23)27-11-14-33-12-6-5-7-13-33/h8-10,15-16H,5-7,11-14H2,1-4H3,(H,32,34)(H2,27,28,29,30,31)/b18-16+
InChIKeyXDAASCUZWJMNNP-FBMGVBCBSA-N
XLogP5.02
TPSA94.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.05
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chloro-6-methylphenyl)-2-methyl-3-[1-[[2-methyl-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]ethylideneamino]prop-2-enamide?
The IUPAC name of (E)-N-(2-chloro-6-methylphenyl)-2-methyl-3-[1-[[2-methyl-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]ethylideneamino]prop-2-enamide (CID 130458892) is (E)-N-(2-chloro-6-methylphenyl)-2-methyl-3-[1-[[2-methyl-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]ethylideneamino]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-chloro-6-methylphenyl)-2-methyl-3-[1-[[2-methyl-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]ethylideneamino]prop-2-enamide?
The canonical SMILES for (E)-N-(2-chloro-6-methylphenyl)-2-methyl-3-[1-[[2-methyl-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]ethylideneamino]prop-2-enamide is C/C(=C\N=C(/C)Nc1cc(NCCN2CCCCC2)nc(C)n1)C(=O)Nc1c(C)cccc1Cl.
What is the InChIKey of (E)-N-(2-chloro-6-methylphenyl)-2-methyl-3-[1-[[2-methyl-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]ethylideneamino]prop-2-enamide?
The InChIKey is XDAASCUZWJMNNP-FBMGVBCBSA-N. The full InChI is InChI=1S/C25H34ClN7O/c1-17-9-8-10-21(26)24(17)32-25(34)18(2)16-28-19(3)29-23-15-22(30-20(4)31-23)27-11-14-33-12-6-5-7-13-33/h8-10,15-16H,5-7,11-14H2,1-4H3,(H,32,34)(H2,27,28,29,30,31)/b18-16+.
What are the key properties of (E)-N-(2-chloro-6-methylphenyl)-2-methyl-3-[1-[[2-methyl-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]ethylideneamino]prop-2-enamide?
(E)-N-(2-chloro-6-methylphenyl)-2-methyl-3-[1-[[2-methyl-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]ethylideneamino]prop-2-enamide has a molecular weight of 484.05 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chloro-6-methylphenyl)-2-methyl-3-[1-[[2-methyl-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]amino]ethylideneamino]prop-2-enamide is sourced from PubChem (CID 130458892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).